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Master branch Updating - - Fxx
| author | fgiacomoni |
|---|---|
| date | Thu, 24 Jan 2019 10:02:05 -0500 |
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Name M composition M+H Mth M+H % intensit? TR Mexp Delta ppm 1 96 cis-4-hydroxy-D-proline C5H9NO3 C5H10NO3 132.06552 100 1.22 132.06555 0.227 1 96 cis-4-hydroxy-D-proline frag [M+H-CH2O2]+ C4 H8 O N 86.0600404 11.43 1.22 86.06017 1.506 1 17 Adipic acid C6H10O4 C6 H11 O4 147.06519 21.09 7.38 147.0652 0.068 1 17 Adipic acid frag [M+H-H2O]+ C6 H9 O3 129.054621 77.11 7.38 129.05464 0.147 1 17 Adipic acid frag [M+H-2(H2O)]+ C6 H7 O2 111.044056 100 7.38 111.04418 1.117 1 92 Carnitine C7H15NO3 C7H16NO3 162.11247 100 1.19 162.11238 -0.555 1 35 Arginine C6H14N4O2 C6H15N4O2 175.11896 100 1.11 175.11891 -0.286 1 84 Aminohippuric acid C9H10N2O3 C9H11N2O3 195.07642 100 5.88 195.07657 0.769 1 127 Cystathionine C7H14N2O4S C7H15N2O4S 223.07471 100 1.17 223.07484 0.583 1 101 Naringenin C15H12O5 C15H13O5 273.07576 100 11.36 273.07629 1.941 1 49 Folic acid C19H19N7O6 C19H20N7O6 442.14696 10.96 7.67 442.14771 1.696 1 49 Folic acid frag [M+C5H9O4N]+ C14 H11 O2 N6 295.0938 100 7.67 295.09369 -0.373 1 49 Folic acid [M+2H]2+ [C19H21N7O6]++ 221.57712 50.93 7.67 221.57724 0.542 2 88 ?-aminobutyric acid C4H9NO2 C4 H10 O2 N 104.07061 100 1.16 104.07067 0.577 2 88 ?-aminobutyric acid frag [M+H-NH3]+ C4 H7 O2 87.044056 20.51 1.16 87.04414 0.965 2 88 ?-aminobutyric acid frag [M+H-H2O]+ C4 H8 O N 86.0600404 13.88 1.16 86.06016 1.39 2 294 4-Hydroxybenzaldehyde C7H6O2 C7H7O2 123.044061 100 8.85 123.04408 0.154 2 294 4-Hydroxybenzaldehydefrag [M+H-CO]+ C6 H7 O 95.0491414 10.84 8.85 95.0492 0.617 2 294 4-Hydroxybenzaldehyde frag [M+H-CH2O2]+ C6 H5 77.0385768 0.93 8.85 77.03867 1.21 2 80 Erythritol C4H10O4 C4H11O4 123.06519 100 1.24 123.06525 0.488 2 25 Isoleucine C6H13NO2 C6 H14 O2 N 132.10192 100 1.97 132.10193 0.076 2 25 Isoleucine frag [M+H-CH2O2]+ C5 H12 N 86.096426 31.61 1.97 86.0965 0.86 2 25 Isoleucine C6H13NO2 C6 H14 O2 N 132.10192 100 3.27 132.10193 0.076 2 25 Isoleucine frag [M+H-CH2O2]+ C5 H12 N 86.096426 30.89 3.27 86.0965 0.86 2 33 Asparagine C4H8N2O3 C4H9N2O3 133.06077 100 1.14 133.06076 -0.075 2 33 Asparagine frag [M+H-NH3]+ C4 H6 O3 N 116.03422 1.03 1.14 116.0343 0.689 2 123 Xanthine C5H4N4O2 C5H5N4O2 153.04071 100 2.16 153.04071 0 2 123 Xanthine C5H4N4O2 C5H5N4O2 153.04071 100 4.23 153.04075 0.261 2 85 N-Acetyl-L-Cystein C5H9NO3S C5 H10 O3 N S 164.03758 100 5.66 164.03765 0.427 2 85 N-Acetyl-L-Cystein frag [M+H-H2O]+ C5 H8 O2 N S 146.027026 10.33 5.66 146.02711 0.575 2 16 Suberic acid C8H14O4 C8 H15 O4 175.09648 31.21 9.04 175.09648 0 2 16 Suberic acid frag [M+H-H2O]+ C8 H13 O3 157.085921 100 9.04 157.086 0.503 2 16 Suberic acid frag [M+H-2(H2O)]+ C8 H11 O2 139.075356 18.11 9.04 139.07538 0.173 2 16 Suberic acid C8H14O4 C8 H15 O4 175.09648 6.4 10.6 175.09648 0 2 16 Suberic acid frag [M+H-H2O]+ C8 H13 O3 157.085921 28.24 10.6 157.086 0.503 2 16 Suberic acid frag [M+H-2(H2O)]+ C8 H11 O2 139.075356 100 10.6 139.07538 0.173 2 117 Hippuric acid C9H9NO3 C9H10NO3 180.06552 1.66 8.34 180.06551 -0.056 2 117 Hippuric acid frag [M+H-H2O]+ C9 H8 O2 N 162.054955 100 8.34 162.05504 0.525 2 86 Acetyl-L-carnitin C9H17NO4 C9H18NO4 204.12303 100 1.37 204.12305 0.098 2 86 Acetyl-L-carnitin [M+H-CO]+ C8 H18 O3 N 176.12812 18.1 1.37 176.12819 0.397 2 65 Glucose-6-PO4 C6H13O9P C6H14O9P 261.037 100 1.24 261.03719 0.728 2 4 Deoxycorticosterone C21H30O3 C21H31O3 331.22677 100 13 331.22644 -0.996 2 4 Deoxycorticosterone frag [M+H-H2O]+ C21 H29 O2 313.216207 0.36 13 313.21585 -1.14 2 1 Glycocholic acid C26H43NO6 C26H44NO6 466.31633 44.14 11.67 466.31638 0.107 2 1 Glycocholic acid frag [M+H-H2O]+ C26 H42 O5 N 448.30575 32.04 11.67 448.30576 0.022 2 1 Glycocholic acid frag [M+H-2(H2O)]+ C26 H40 O4 N 430.295185 59.14 11.67 430.29523 0.105 2 1 Glycocholic acid frag [M+H-3(H2O)]+ C26 H38 O3 N 412.284621 100 11.67 412.28467 0.119 2 112 D-Mannose [M+Na]+ C6H12O6Na 203.05261 1.19 203.0529 1.428 3 82 Putrescine C4H12N2 C4H13N2 89.10733 100 1 89.10742 1.01 3 82 Putrescine frag [M+H-NH3]+ C4 H10 N 72.08078 7.02 1 72.08067 -1.526 3 115 Nicotinic acid C6H5NO2 C6H6NO2 124.03931 100 1.6 124.03938 0.564 3 115 Nicotinic acid frag [M+H-CO]+ C5 H6 O N 96.0443904 2.92 1.6 96.04453 1.453 3 115 Nicotinic acid frag [M+H-CH2O2]+ C5 H4 N 78.0338257 0.38 1.6 78.03397 1.849 3 118 Methyl-succinic acid C5H8O4 C5H9O4 133.04955 4.12 7.03 133.04956 0.075 3 118 Methyl-succinic acid frag [M+H-H2O]+ C5 H7 O3 115.038971 100 7.03 115.03909 1.034 3 128 D-Glutamate C5H9NO4 C5H10NO4 148.06044 100 1.19 148.06051 0.473 3 14 Citric acid C6H8O7 C6H9O7 193.03428 100 2.91 193.03445 0.881 3 58 Pantothenic acid C9H17NO5 C9H18NO5 220.11795 100 6.9 220.11798 0.136 3 130 Glutathione C10H17N3O6S C10H18N3O6S 308.09108 100 1.68 308.09103 -0.162 3 130 Glutathione frag [M+H-C4H12N2O4S]+ C6 H6 O2 N 124.039305 44.91 1.68 124.03938 0.605 3 130 Glutathione C10H17N3O6S C10H18N3O6S 308.09108 100 2.46 308.09109 0.032 3 130 Glutathione frag [M+H-C4H12N2O4S]+ C6 H6 O2 N 124.039305 76.28 2.46 124.03948 1.411 3 64 Sucrose [M+Na]+ C12 H22 O11 Na 365.10543 1.33 365.10597 1.479 4 29 Alanine C3H7NO2 C3H8NO2 90.05496 1.06 90.05508 1.333 4 44 Caproic acid C6H12O2 C6H13O2 117.09101 8.12 117.09109 0.683 4 30 Valine C5H11NO2 C5H12NO2 118.08626 100 1.33 118.08639 1.101 4 30 Valine [M+H-CH2O2]+ C4 H10 N 72.0807759 10.88 1.33 72.08085 1.028 4 34 Leucine C6H13NO2 C6H14NO2 132.10192 100 3.59 132.10201 0.681 4 34 Leucine [M+H-CH2O2]+ C5 H12 N 86.096426 22.6 3.59 86.09645 0.279 4 113 Alpha-D-Aminoadipic acid C6H11NO4 C6H12NO4 162.0761 100 1.28 162.07608 -0.123 4 113 Alpha-D-Aminoadipic acid [M+H-NH3]+ C6 H9 O4 145.049535 19.36 1.28 145.04964 0.724 4 113 Alpha-D-Aminoadipic acid [M+H-H2O]+ C6 H10 O3 N 144.06552 13.18 1.28 144.06566 0.972 4 121 1-methyl guanine C6H7N5O C6H8N5O 166.07234 1.74 166.07245 0.662 4 121 1-methyl guanine C6H7N5O C6H8N5O 166.07234 3.71 166.07245 0.662 4 81 Quinolinic acid C7H5NO4 C7 H6 O4 N 168.02915 2.5 168.02914 -0.06 4 50 L-Kynurenine C10H12N2O3 C10H13N2O3 209.09207 100 6.21 209.09215 0.383 4 50 L-Kynurenine [M+H-NH3]+ C10 H10 O3 N 192.06552 28.91 6.21 192.06544 -0.417 4 50 L-Kynurenine[M+H-CH5NO2]+ C9 H8 O N 146.06004 27.37 6.21 146.06007 0.205 4 105 Taurodeoxycholic acid C26H45NO6S C26H46NO6S 500.30403 25.5 13.93 500.30469 1.319 4 105 Taurodeoxycholic acid [M+H-H2O]+ C26 H44 O5 N S 482.29347 13.71 13.93 482.29391 0.912 4 105 Taurodeoxycholic acid [M+H-2(H2O)]+ C26 H42 O4 N S 464.28291 100 13.93 464.28308 0.366 5 18 Succinic acid C4H6O4 C4H7O4 119.03389 3.39 119.03386 -0.252 5 23 Lysine C6H14N2O2 C6H15N2O2 147.11281 30.6 1.07 147.11275 -0.408 5 23 Lysine frag [M+H-NH3]+ C6 H12 O2 N 130.086255 100 1.07 130.08627 0.115 5 22 Histidine C6H9N3O2 C6 H10 O2 N3 156.07675 100 1.1 156.07672 -0.192 5 22 Histidine frag [M+H-CH2O2]+ C5 H8 N3 110.071274 49.85 1.1 110.07137 0.872 5 45 Capric acid C10H20O2 C10H21O2 173.15361 12.53 173.15364 0.173 5 13 Sebacic acid C10H18O4 C10H19O4 203.12779 19.91 10.56 203.12787 0.394 5 13 Sebacic acid [M+H-H2O]+ C10 H17 O3 185.117221 100 10.56 185.11722 -0.005 5 74 Riboflavin C17H20N4O6 C17H21N4O6 377.14556 8.26 377.14551 -0.133 6 78 Cadaverin C5H14N2 C5 H15 N2 103.12298 43.21 1.03 103.12302 0.388 6 78 Cadaverin frag [M+H-NH3]+ C5 H12 N 86.096426 100 1.03 86.09647 0.511 6 31 Threonine C4H9NO3 C4H10NO3 120.06552 100 1.19 120.06566 1.166 6 31 Threonine frag [M+H-H2O]+ C4 H8 O2 N 102.054955 14.22 1.19 102.0551 1.421 6 31 Threonine frag [M+H-2(H2O)]+ C4 H6 O N 84.0443904 26.46 1.19 84.04455 1.899 6 31 Threonine frag [M+H-CH2O2]+ C3 H8 O N 74.0600404 9.92 1.19 74.06022 2.425 6 125 Homocysteine C4H9NO2S C4H10NO2S 136.04268 100 1.35 136.04265 -0.221 6 125 Homocysteine frag [M+H-H2O]+ C4 H8 O N S 118.032111 27.65 1.35 118.03225 1.178 6 125 Homocysteine frag [M+H-CO]+ C3 H8 N S 90.0371965 18.01 1.35 90.03732 1.372 6 24 L-Glutamine C5H10N2O3 C5 H11 O3 N2 147.07642 39.58 1.19 147.07639 -0.204 6 24 L-Glutamine frag [M+H-NH3]+ C5 H8 O3 N 130.04987 100 1.19 130.04991 0.308 6 54 Inosine C10H12N4O5 C10H13N4O5 269.08806 7.95 6.18 269.08823 0.632 6 54 Inosine frag [M+H-C5H8O4]+ C5 H5 O N4 137.045787 100 6.18 137.04576 -0.197 6 122 Ellagic acid C14H6O8 C14H7O8 303.01354 9.13 303.01352 -0.066 6 120 Pregnenolone C21H32O2 C21H33O2 317.24751 14.75 317.24741 -0.315 6 39 Chlorogenic acid C16H18O9 C16H19O9 355.10236 46 7.98 355.1026 0.676 6 39 Chlorogenic acid frag [M+H-C5H12O6]+ C9 H7 O3 163.038971 100 7.98 163.03888 -0.558 7 19 Glycine C2H5O2N C2H6O2N 76.03931 1.12 76.03942 1.447 7 21 Proline C5H9NO2 C5H10NO2 116.07061 1.29 116.07059 -0.172 7 111 Adenine C5H5N5 C5H6N5 136.06178 1.36 136.06175 -0.22 7 43 Cinnamic acid C9H8O2 C9H9O2 149.05971 11.05 149.05971 0 7 43 Cinnamic acid C9H8O2 C9H9O2 149.05971 14.4 149.05971 0 7 36 Tyrosine C9H11NO3 C9H12NO3 182.08117 100 2.25 182.08138 1.153 7 36 Tyrosine [M+H-NH3]+ C9H9O3 165.054621 12.29 2.25 165.05473 0.66 7 36 Tyrosine [M+H-CH2O2]+ C8 H10 O N 136.075691 18.19 2.25 136.07578 0.654 7 62 Biotin C10H16N2O3S C10H17N2O3S 245.09545 100 8.45 245.09557 0.49 7 62 Biotin frag [M+H-H2O]+ C10 H15 O2 N2 S 227.084875 78.9 8.45 227.08492 0.198 7 129 ?-Glutamylcysteine C8H14N2O5S C8H15N2O5S 251.06963 1.68 251.0699 1.075 7 6 Adenosine C10H13N5O4 C10H14N5O4 268.10402 5.88 268.10431 1.082 7 5 Guanosine C10H13N5O5 C10H14N5O5 284.09895 44.66 5.75 284.098888 -0.218 7 5 Guanosine [M+H-C5H8O4]+ C5 H6 O N5 152.056686 100 5.75 152.05666 -0.171 7 5 Guanosine C10H13N5O5 C10H14N5O5 284.09895 52.28 6.16 284.098888 -0.218 7 5 Guanosine [M+H-C5H8O4]+ C5 H6 O N5 152.056686 100 6.16 152.05666 -0.171 8 79 Phenol C6H6O C6H7O 95.04914 6.51 95.04922 0.842 8 32 Taurine C2H7NO3S C2H8NO3S 126.02194 1.21 126.02203 0.714 8 83 Spermidine C7H19N3 C7H20N3 146.16518 100 0.92 146.1651 -0.547 8 83 Spermidine frag [M+H-NH3]+ C7 H17 N2 129.138625 38.96 0.92 129.13858 -0.348 8 83 Spermidine frag [M+H-2(NH3)]+ C7 H14 N 112.112076 46.1 0.92 112.11214 0.571 8 90 Coumarin C9H6O2 C9H7O2 147.04405 10.65 147.0439 -1.02 8 28 Methionine C5H11NO2S C5H12NO2S 150.05833 100 1.68 150.05824 -0.6 8 28 Methionine [M+H-NH3]+ C5 H9 O2 S 133.031777 21.58 1.68 133.03181 0.248 8 27 Phenylalanine C9H11NO2 C9H12NO2 166.08626 95.63 6.48 166.08611 -0.903 8 27 Phenylalanine [M+H-CH2O2]+ C8 H10 N 120.080776 100 6.48 120.08076 -0.133 8 91 L-Citrulline C6H13N3O3 C6H14N3O3 176.10297 100 1.21 176.10297 0 8 91 L-Citrulline [M+H-NH3]+ C6 H11 O3 N2 159.076419 55.46 1.21 159.07642 0.006 8 10 Cytidine C9H13N3O5 C9H14N3O5 244.09281 29.68 1.37 244.09293 0.492 8 10 Cytidine [M+H-C5H8O4]+ C4 H6 O N3 112.050538 100 1.37 112.05064 0.91 8 38 Linoleic acid C18H32O2 C18H33O2 281.24751 16.66 281.24741 -0.356 9 37 Serine C3H7NO3 C3H8NO3 106.04987 100 1.13 106.04999 1.132 9 37 Serine [M+H-H2O]+ C3 H6 O2 N 88.039305 6.33 1.13 88.03947 1.874 9 37 Serine [M+H-CH2O2]+ C2 H6 O N 60.0443904 8.62 1.13 60.04462 3.824 9 20 L-Homoserine C4H9NO3 C4H10NO3 120.06552 100 1.15 120.06561 0.75 9 20 L-Homoserine [M+H-H2O]+ C4 H8 O2 N 102.054955 3.57 1.15 102.05513 1.715 9 20 L-Homoserine [M+H-CH2O2]+ C3 H8 O N 74.0600404 5.8 1.15 74.06017 1.75 9 7 7-methylguanine C6H7N5O C6H8N5O 166.07234 1.8 166.07233 -0.06 9 7 7-methylguanine C6H7N5O C6H8N5O 166.07234 3.48 166.07245 0.662 9 52 Indoleacetic acid C10H9NO2 C10H10NO2 176.07061 10.18 176.07056 -0.284 9 52 Indoleacetic acid [M+H-CH2O2]+ C9 H8 N 130.065126 10.18 130.06517 0.338 9 73 Ascorbic acid C6H8O6 C6H9O6 177.03937 1.34 177.03916 -1.186 9 73 Ascorbic acid C6H8O6 C6H9O6 177.03937 1.56 177.0394 0.169 9 76 Myo-inositol C6H12O6 C6H13O6 181.07067 17.28 1.16 181.0707 0.166 9 76 Myo-inositol [M+Na]+ C6 H12 O6 Na 203.052609 100 1.16 203.05275 0.694 9 9 Thymidine C10H14N2O5 C10H15N2O5 243.09755 3.42 6.74 243.09772 0.699 9 9 Thymidine [M+H-C5H8O3]+ C5 H7 O2 N2 127.050204 100 6.74 127.05029 0.677 9 87 Androsterone C19H30O2 C19H31O2 291.23186 8.27 14.38 291.23187 0.034 9 87 Androsterone [M+H-H2O]+ C19 H29 O 273.221292 100 14.38 273.22141 0.432 9 87 Androsterone [M+H-2(H2O)]+ C19 H27 255.210727 82.07 14.38 255.21095 0.874 9 102 Myricetin C15H10O8 C15H11O8 319.04485 9.95 319.04467 -0.564 9 108 Quercetin-3-beta-D-glucoside C21H20O12 C21H21O12 465.10276 11.74 9.08 465.10352 1.634 9 108 Quercetin-3-beta-D-glucoside [M+C6H10O5]+ C15 H11 O7 303.049929 100 9.08 303.04971 -0.723 10 168 Sarcosine C3H7NO2 C3H8NO2 90.054959 1.18 90.05501 0.566 10 156 L-2,4 diaminobutyric acid C4H10N2O2 C4H11N2O2 119.08151 100 1.04 119.08166 1.26 10 156 L-2,4 diaminobutyric acid [M+H-H2O]+ C4 H9 O N2 101.07094 68.74 1.04 101.07108 1.385 10 132 2-Aminobenzoic acid C7H7NO2 C7H8NO2 138.054959 7.07 138.05492 -0.282 10 186 Dopamine C8H11NO2 C8H12NO2 154.08626 88.04 1.42 154.08621 -0.324 10 186 Dopamine [M+H-NH3]+ C8 H9 O2 137.059706 100 1.42 137.05968 -0.19 10 186 Dopamine [M+H-CH5NO2]+ C7 H7 91.0542268 47.83 1.42 91.05426 0.365 10 164 Phenyllactic acid C9H10O3 C9H11O3 167.070275 14.18 167.07033 0.329 10 191 5-hydroxy-dl-tryptophan C11H12N2O3 C11H13N2O3 221.092073 53.88 6.41 221.09212 0.213 10 191 5-hydroxy-dl-tryptophan [M+H-NH3]+ C11 H10 O3 N 204.06552 100 6.41 204.06564 0.588 10 152 D-Ribose 5-phosphate C5H11O8P C5H12O8P 231.026438 19.57 1.29 231.02676 1.394 10 152 D-Ribose 5-phosphate [M+H-H2O]+ C5 H10 O7 P 213.015866 100 1.29 213.01591 0.207 10 172 UMP C9H13N2O9P C9H14N2O9P 325.043151 1.6 325.04318 0.089 10 157 Lactulose [M+Na]+ C12 H22 O11 Na 365.10543 1.2 365.10568 0.685 11 131 2,3-Diaminopropionic acid C3H8N2O2 C3H9N2O2 105.06586 100 1.05 105.06565 -1.999 11 131 2,3-Diaminopropionic acid [M+H-NH3]+ C3 H6 O2 N 88.039305 53.71 1.05 88.03941 1.193 11 138 5-Methylcytosine C5H7N3O C5H8N3O 126.066192 100 1.86 126.06628 0.698 11 138 5-Methylcytosine [M+H-NH3]+ C5 H5 O N2 109.039639 4.83 1.86 109.03978 1.293 11 138 5-Methylcytosine C5H7N3O C5H8N3O 126.066192 100 5.4 126.06628 0.698 11 138 5-Methylcytosine [M+H-NH3]+ C5 H5 O N2 109.039639 4.83 5.4 109.03978 1.293 11 193 10-hydroxydecanoic acid C10H20O3 C10H21O3 189.14852 8.78 11.69 189.14867 0.793 11 193 10-hydroxydecanoic acid [M+H-H2O]+ C10 H19 O2 171.137956 100 11.69 171.13791 -0.269 11 193 10-hydroxydecanoic acid [M+H-2(H2O)]+ C10 H17 O 153.127392 85.53 11.69 153.12738 -0.078 11 193 10-hydroxydecanoic acid [M+H-3(H2O)]+ C10 H15 135.116827 22.64 11.69 135.11687 0.318 11 161 N-Acetylgalactosamine C8H15NO6 C8H16NO6 222.097219 48.41 1.29 222.09735 0.59 11 161 N-Acetylgalactosamine[M+H-H2O]+ C8 H14 O5 N 204.086649 100 1.29 204.08684 0.936 11 161 N-Acetylgalactosamine [M+H-2(H2O)]+ C8 H12 O4 N 186.076084 25.22 1.29 186.07634 1.376 11 139 5-Methyldeoxycytidine C10H15N3O4 C10H16N3O4 242.11354 15.42 1.86 242.11369 0.62 11 139 5-Methyldeoxycytidine [M+H-C5H8O3]+ C5 H8 O N3 126.066188 100 1.86 126.06627 0.65 11 139 5-Methyldeoxycytidine C10H15N3O4 C10H16N3O4 242.11354 13.83 5.4 242.11369 0.62 11 139 5-Methyldeoxycytidine [M+H-C5H8O3]+ C5 H8 O N3 126.066188 100 5.4 126.06627 0.65 11 134 kaempferol C15H10O6 C15H12O6 287.05501 11.46 287.05496 -0.174 11 144 dAMP C10H14N5O6P C10H15N5O6P 332.075453 1.92 332.07541 -0.129 11 144 dAMP C10H14N5O6P C10H15N5O6P 332.075453 4.26 332.07541 -0.129 11 159 Melibiose C12H22O11 C12H23O11 343.123495 0.43 1.21 343.12287 -1.822 11 159 Melibiose [M+Na]+ C12 H22 O11 Na 365.105433 100 1.21 365.10568 0.677 12 154 Hydroquinone C6H6O2 C6H7O2 111.04406 9.62 111.04416 0.901 12 194 2-hydroxycaproic acid C6H12O3 C6H13O3 133.08588 15.53 133.08582 -0.451 12 137 5-Hydroxymethyluracil C5H6N2O3 C5H7N2O3 143.045123 1.68 143.04514 0.119 12 169 Tryptamine C10H12N2 C10H13N2 161.107325 16.32 7.73 161.10712 -1.272 12 169 Tryptamine [M+H-NH3]+ C10 H10 N 144.080776 100 7.73 144.0806 -1.222 12 189 DL-metanephrine C10H15NO3 C10H16NO3 198.11248 7.89 1.45 198.11247 -0.05 12 189 DL-metanephrine [M+H-H2O]+ C10 H14 O2 N 180.101905 100 1.45 180.10178 -0.694 12 189 DL-metanephrine C10H15NO3 C10H16NO3 198.11248 9.36 1.81 198.11247 -0.05 12 189 DL-metanephrine [M+H-H2O]+ C10 H14 O2 N 180.101905 100 1.81 180.10178 -0.694 12 189 DL-metanephrine C10H15NO3 C10H16NO3 198.11248 6.63 3.77 198.11247 -0.05 12 189 DL-metanephrine [M+H-H2O]+ C10 H14 O2 N 180.101905 100 3.77 180.10178 -0.694 12 162 N-Acetylmannosamine C8H15NO6 C8H16NO6 222.097219 22.99 1.32 222.09735 0.59 12 162 N-Acetylmannosamine [M+H-H2O]+ C8 H14 O5 N 204.086649 100 1.32 204.08676 0.544 12 162 N-Acetylmannosamine [M+H-2(H2O)]+ C8 H12 O4 N 186.076084 34.4 1.32 186.07616 0.408 12 143 Deoxyadenosine C10H13N5O3 C10H14N5O3 252.10912 100 5.85 252.10919 0.278 12 143 Deoxyadenosine [M+H-C5H8O3]+ C5 H6 N5 136.061772 88.42 5.85 136.06177 -0.015 12 143 Deoxyadenosine C10H13N5O3 C10H14N5O3 252.10912 100 6.16 252.10919 0.278 12 143 Deoxyadenosine [M+H-C5H8O3]+ C5 H6 N5 136.061772 87.38 6.16 136.06177 -0.015 12 198 5?-androsterone C19H30O2 C19H31O2 291.23186 4.48 14.17 291.23187 0.034 12 198 5?-androsterone [M+H-H2O]+ C19 H29 O 273.221292 87.38 14.17 273.22125 -0.154 12 198 5?-androsterone [M+H-2(H2O)]+ C19 H27 255.210727 100 14.17 255.21075 0.09 12 175 dGMP C10H14N5O7P C10H15N5O7P 348.070368 5.65 348.07068 0.896 13 142 Cytosine C4H5N3O C4H6N3O 112.050542 4.37 1.3 112.05065 0.964 13 142 Cytosine [M+H-NH3]+ C4 H3 O N2 95.0239893 100 1.3 95.02415 1.691 13 163 Ornithine C5H12N2O2 C5H13N2O2 133.097158 1.06 133.09714 -0.135 13 136 5-Hydroxylysine C6H16N2O3 C6H15N2O3 163.107723 85.89 1.06 163.10765 -0.448 13 136 5-Hydroxylysine [M+H-H2O]+ C6 H13 O2 N2 145.097154 36.47 1.06 145.09712 -0.234 13 136 5-Hydroxylysine [M+H-CH2O]+ C5 H13 O2 N2 133.09714 100 1.06 133.09714 0 13 136 5-Hydroxylysine [M+H-H2O-NH3]+ C6 H10 O2 N 128.070605 22.54 1.06 128.07066 0.429 13 136 5-Hydroxylysine [M+H-CH5ON]+ C5 H10 O2 N 116.070605 41.29 1.06 116.07072 0.991 13 165 Epinephrine (Adrenaline) C9H13NO3 C9H14NO3 184.09678 18 1.36 184.09686 0.435 13 165 Epinephrine (Adrenaline) [M+H-H2O]+ C9 H12 O2 N 166.086255 100 1.36 166.08624 -0.09 13 195 undecanedioic acid C11H20O4 C11H21O4 217.14344 8.53 217.14337 -0.322 13 145 Deoxycytidine C9H13N3O4 C9H14N3O4 228.097887 1.36 228.09801 0.539 13 146 Deoxyinosine C10H12N4O4 C10H13N4O4 253.093136 6.17 253.09323 0.371 13 176 3'-AMP C10H14N5O7P C10H15N5O7P 348.070368 2.62 348.07065 0.81 13 150 D-Maltose [M+Na]+ C12 H22 O11 Na 365.10543 1.38 365.10587 1.205 13 151 D-(-)-Ribose C5 H10 O5 Na 173.04204 1.22 173.04214 0.578 14 170 Uracil C4H4N2O2 C4H5N2O2 113.034558 1.65 113.03468 1.079 14 158 DL-Mandelic acid C8H8O3 C8H9O3 153.054625 9.25 153.05461 -0.098 14 133 3-Methylxanthine C6H6N4O2 C6H7N4O2 167.056356 6.49 167.0563 -0.335 14 190 DL-normetanephrine C9H13NO3 C9H14NO3 184.09678 0.2 1.35 184.09695 0.923 14 190 DL-normetanephrine [M+H-H2O]+ C9 H12 O2 N 166.086255 100 1.35 166.08618 -0.452 14 135 12-Hydroxydodecanoic acid C12H24O3 C12H25O3 217.17982 9.79 12.14 217.17987 0.23 14 135 12-Hydroxydodecanoic acid [M+H-H2O]+ C12 H23 O2 199.169257 100 12.14 199.16943 0.869 14 135 12-Hydroxydodecanoic acid C12H24O3 C12H25O3 217.17982 10.97 14.16 217.17987 0.23 14 135 12-Hydroxydodecanoic acid [M+H-H2O]+ C12 H23 O2 199.169257 100 14.16 199.16943 0.869 14 135 12-Hydroxydodecanoic acid [M+H-C4H10O3]+ C8 H15 111.116827 99.33 14.16 111.11691 0.747 14 188 17a-Estradiol C18H24O2 C18H25O2 273.18488 16.19 273.18475 -0.476 14 183 dUMP C9H13N2O8P C9H14N2O8P 309.048236 1.95 309.04794 -0.958 14 183 dUMP C9H13N2O8P C9H14N2O8P 309.048236 3.31 309.04822 -0.052 14 185 GMP C10H14N5O8P C10H15N5O8P 364.065283 1.79 364.065583 0.824 14 185 GMP C10H14N5O8P C10H15N5O8P 364.065283 3.43 364.06552 0.651 14 155 Isomaltose C12 H22 O11 Na 365.10543 1.25 365.10568 0.685 15 211 5-Aminovaleric acid C5H11NO2 C5H12NO2 118.08628 100 1.26 118.08633 0.423 15 211 5-Aminovaleric acid [M+H-NH3]+ C5 H9 O2 101.05971 16 1.26 101.05969 -0.198 15 211 5-Aminovaleric acid [M+H-H2O]+ C5 H10 O N 100.07569 7.17 1.26 100.07574 0.5 15 210 4-Methylcatechol C7H8O2 C7H9O2 125.05968 9.5 125.05984 1.279 15 209 4-Hydroxybenzoic acid C7H6O3 C7H7O3 139.03898 8.01 139.03906 0.575 15 222 L-Glutamic acid C5H9NO4 C5H10NO4 148.06048 100 1.13 148.06035 -0.878 15 222 L-Glutamic acid [M+H-H2O]+ C5 H8 O3 N 130.04987 12.47 1.13 130.05005 1.384 15 227 Orotic acid C5H4N2O4 C5H5N2O4 157.02438 1.52 157.02443 0.318 15 207 2-Hydroxycinnamic acid C9H8O3 C9H9O3 165.05462 100 9.84 165.05461 -0.061 15 207 2-Hydroxycinnamic acid [M+H-H2O]+ C9 H7 O2 147.04406 97.98 9.84 147.04414 0.544 15 214 Caffeic acid C9H8O4 C9H9O4 181.04954 73.04 8.33 181.04964 0.552 15 214 Caffeic acid [M+H-H2O]+ C9 H7 O3 163.03897 100 8.33 163.03903 0.368 15 212 5-Methoxyindoleacetate C11H11NO3 C11H12NO3 206.08118 100 9.89 206.08134 0.776 15 212 5-Methoxyindoleacetate [M+H-CH2O2]+ C10 H10 O N 160.07569 79.59 9.89 160.07567 -0.125 15 213 6-Hydroxymelatonin C13H16N2O3 C13H17N2O3 249.12338 100 8.55 249.12343 0.201 15 213 6-Hydroxymelatonin [M+H-C2H5NO]+ C11 H12 O2 N 190.08626 51.63 8.55 190.08633 0.368 16 296 3-(4-Hydroxyphenyl)propionic acid C9H10O3 C9 H11 O3 167.07027 14.21 167.07034 0.419 16 215 glycodeoxycholate[M+H-2(H2O)]+ C26 H40 O3 N 414.300271 100 13.05 414.30026 -0.027 16 225 Methylmalonic acid C4H6O4 C4H7O4 119.03389 78.77 4.11 119.03404 1.26 16 225 Methylmalonic acid [M+H-H2O]+ C4H5O3 101.023321 100 4.11 101.02349 1.673 16 226 N,N-Dimethylaniline C8H11N C8H12N 122.09648 100 6.5 122.09648 0 16 219 Imidazoleacetic acid C5H6N2O2 C5H7N2O2 127.05018 1.29 127.05017 -0.079 16 296 3-(4-Hydroxyphenyl)propionic acid C9H10O3 C9H11O3 167.07028 14.21 167.07027 -0.06 16 221 Indolelactic acid C11H11NO3 C11H12NO3 206.08118 100 9.51 206.08122 0.194 16 221 Indolelactic acid [M+H-H2O]+ C11 H10 O2 N 188.070605 19.5 9.51 188.07085 1.303 16 221 Indolelactic acid [M+H-2(H2O)]+ C11 H8 O N 170.06004 2.25 9.51 170.06007 0.176 16 221 Indolelactic acid [M+H-CH2O2]+ C10 H10 O N 160.075691 9.35 9.51 160.07578 0.556 16 206 21-Deoxycortisol C21H30O4 C21H31O4 347.22169 11.71 347.22134 -1.008 16 215 glycodeoxycholate C26H43NO5 C26H44NO5 450.32138 53.08 13.05 450.32123 -0.333 16 215 glycodeoxycholate[M+H-H2O]+ C26 H42 O4 N 432.310835 48.88 13.05 432.31067 -0.382 16 215 glycodeoxycholate [M+H-2(H2O)]+ C26 H40 O3 N 414.300271 100 13.05 414.30026 -0.027 17 233 Trimethylamine oxide C3H9NO C3H10NO 76.07568 1.17 76.07566 -0.263 17 231 Picolinic acid C6H5NO2 C6H6NO2 124.03928 1.35 124.03928 0 17 238 3-Methylhistamine C6H11N3 C6H12N3 126.10258 100 0.96 126.10255 -0.238 17 238 3-Methylhistamine [M+H-NH3]+ C6 H9 N2 109.076025 16.24 0.96 109.07612 0.871 17 230 4-Hydroxyphenylacetic acid C8H8O3 C8H9O3 153.05463 9.21 153.05463 0 17 236 Vanillic acid C8H8O4 C8H9O4 169.04954 8.44 169.04955 0.059 17 232 Pyridoxine C8H11NO3 C8H12NO3 170.08118 100 1.42 170.08107 -0.647 17 232 Pyridoxine [M+H-H2O]+ C8 H10 O2 N 152.070605 43.22 1.42 152.07068 0.493 17 232 Pyridoxine [M+H-2(H2O)]+ C8 H8 O N 134.06004 38.88 1.42 134.06018 1.044 17 232 Pyridoxine C8H11NO3 C8H12NO3 170.08118 100 3.3 170.08127 0.529 17 232 Pyridoxine [M+H-H2O]+ C8 H10 O2 N 152.070605 40.76 3.3 152.07068 0.493 17 232 Pyridoxine [M+H-2(H2O)]+ C8 H8 O N 134.06004 35.22 3.3 134.06018 1.044 17 239 5-Hydroxyindoleacetic acid C10H9NO3 C10H10NO3 192.06548 91.32 8.2 192.06566 0.937 17 239 5-Hydroxyindoleacetic acid [M+H-NH3]+ C9 H8 O N 146.06004 100 8.2 146.06006 0.137 17 237 1-Methyladenosine C11H15N5O4 C11H16N5O4 282.11968 1.3 282.1194 -0.992 17 237 1-Methyladenosine C11H15N5O4 C11H16N5O4 282.11968 4.15 282.11954 -0.496 17 241 Cyclic AMP C10H12N5O6P C10H13N5O6P 330.05978 6.28 330.05965 -0.394 18 255 Pyridoxal C8H9NO3 C8H10NO3 168.06552 8.22 1.32 168.06564 0.714 18 255 Pyridoxal [M+H-H2O]+ C8 H8 O2 N 150.054955 100 1.32 150.05498 0.167 18 255 Pyridoxal [M+H-CH2O2]+ C7 H8 O N 122.06004 19.78 1.32 122.06017 1.065 18 255 Pyridoxal C8H9NO3 C8H10NO3 168.06552 8.22 5.5 168.0656 0.476 18 255 Pyridoxal [M+H-H2O]+ C8 H8 O2 N 150.054955 100 5.5 150.05498 0.167 18 255 Pyridoxal [M+H-CH2O2]+ C7 H8 O N 122.06004 19.78 5.5 122.06017 1.065 18 255 Pyridoxal C8H9NO3 C8H10NO3 168.06552 8.22 6.01 168.06558 0.357 18 255 Pyridoxal [M+H-H2O]+ C8 H8 O2 N 150.054955 100 6.01 150.05498 0.167 18 255 Pyridoxal [M+H-CH2O2]+ C7 H8 O N 122.06004 19.78 6.01 122.06017 1.065 18 254 Phosphoenolpyruvic acid C3H5O6P C3H6O6P 168.98968 1.4 168.98974 0.355 18 256 Pyridoxamine C8H12N2O2 C8H13N2O2 169.09716 1.17 169.09727 0.651 18 256 Pyridoxamine C8H12N2O2 C8H13N2O2 169.09716 1.86 169.09724 0.473 18 251 N-Methyltryptamine C11H14N2 C11H15N2 175.12298 7.85 175.12288 -0.571 18 250 N8-Acetylspermidine C9H21N3O C9H22N3O 188.17574 100 1.11 188.17592 0.957 18 250 N8-Acetylspermidine [M+H-NH3]+ C9 H19 O N2 171.14919 13.62 1.11 171.14922 0.175 18 258 Spermine C10H26N4 C10H27N4 203.22298 1.03 203.22314 0.787 18 253 Panthenol C9H19NO4 C9H20NO4 206.13868 100 6.89 206.13875 0.34 18 253 Panthenol [M+H-H2O]+ C9 H18 O3 N 188.12812 13.69 6.89 188.12836 1.276 18 253 Panthenol [M+H-2(H2O)]+ C9 H16 O2 N 170.117555 5.71 6.89 170.11765 0.558 18 290 Hydrochlorothiazide C7H8ClN3O4S2 C7H9ClN3O4S2 297.97178 8.22 297.97171 -0.235 19 263 Guanidineacetic acid C3H7N3O2 C3H8N3O2 118.0611 1.18 118.06109 -0.085 19 272 Pipecolinic acid C6H11NO2 C6H12NO2 130.08628 1.6 130.08618 -0.769 19 266 L-Aspartic acid C4H7NO4 C4H8NO4 134.04478 1.18 134.04472 -0.448 19 270 N-Methyl-D-aspartic acid (NMDA) C5H9NO4 C5H10NO4 148.06048 1.18 148.06035 -0.878 19 261 3-Hydroxyanthranilic acid C7H7NO3 C7H8NO3 154.04988 7.1 154.04994 0.389 19 274 Uric acid C5H4N4O3 C5H5N4O3 169.03558 1.84 169.03543 -0.887 19 274 Uric acid C5H4N4O3 C5H5N4O3 169.03558 3.08 169.03564 0.355 19 320 Xanthopterin C6H5N5O2 C6H6N5O2 180.051604 2.28 180.05155 -0.3 19 320 Xanthopterin C6H5N5O2 C6H6N5O2 180.051604 3.9 180.05161 0.033 19 271 Phosphoserine C3H8NO6P C3H9NO6P 186.01618 1.18 186.0163 0.645 19 265 Kynurenic acid C10H7NO3 C10H8NO3 190.04988 7.9 190.05006 0.947 19 269 L-Homocystine C8H16N2O4S2 C8H17N2O4S2 269.06248 1.4 269.06223 -0.929 19 264 Hexadecanedioic acid C16H30O4 C16H31O4 287.22168 42.64 14.48 287.22174 0.209 19 264 Hexadecanedioic acid [M+H-H2O]+ C16 H29 O3 269.211121 100 14.48 269.21127 0.553 19 264 Hexadecanedioic acid [M+H-2(H2O)]+ C16 H27 O2 251.200557 11.2 14.48 251.20081 1.007 20 287 Glyceraldehyde C3H6O3 C3H7O3 91.03898 6.79 91.03908 1.098 20 276 4-Guanidinobutyric acid C5H11N3O2 C5H12N3O2 146.09238 100 1.34 146.09229 -0.616 20 276 4-Guanidinobutyric acid [M+H-H2O]+ C5 H10 O N3 128.081839 2.1 1.34 128.08186 0.164 20 276 4-Guanidinobutyric acid [M+H-H2O-NH3]+ C5 H7 O N2 111.055289 13.14 1.34 111.0554 1 20 283 Imidazolelactic acid C6H8N2O3 C6H9N2O3 157.06078 100 1.31 157.06062 -1.019 20 283 Imidazolelactic acid [M+H-CH2O2]+ C5 H7 O N2 111.055289 30.42 1.31 111.0554 1 20 302 3-Methoxyphenylacetic acid C9H10O3 C9H11O3 167.07027 14.25 167.07019 -0.479 20 279 Dihydroxyacetone phosphate C3H7O6P C3H8O6P 171.00528 1.31 171.00533 0.292 20 282 Guanidinosuccinic acid C5H9N3O4 C5H10N3O4 176.06658 1.26 176.06645 -0.738 20 278 Cysteinylglycine (Cys-Gly) C5H10N2O3S C5H11N2O3S 179.04848 1.31 179.04816 -1.787 20 289 DL-Tryptophan C11H12N2O2 C11H13N2O2 205.09716 52.79 7.49 205.09709 -0.341 20 289 DL-Tryptophan [M+H-NH3]+ C11 H10 O2 N 188.070605 100 7.49 188.07054 -0.346 20 289 DL-Tryptophan [M+H-NH3-H2O]+ C11 H8 O N 170.06004 2.69 7.49 170.06004 0 20 289 DL-Tryptophan [M+H-CH2O2]+ C10 H11 N2 159.091675 3.32 7.49 159.09164 -0.22 20 277 Carnosine C9H14N4O3 C9H15N4O3 227.11388 1.1 227.11397 0.396 20 275 Xanthosine C10H12N4O6 C10H13N4O6 285.08298 32.4 6.56 285.08289 -0.316 20 275 Xanthosine [M+H-C5H8O4]+ C5 H5 O2 N4 153.040702 100 6.56 153.04056 -0.928 20 288 17a-Hydroxyprogesterone C21H30O3 C21H31O3 331.22677 13.44 331.22651 -0.785 20 288 17a-Hydroxyprogesterone [M+H-H2O]+ C21 H29 O2 313.216207 13.44 313.2164 0.616 21 291 Metformin C4H11N5 C4H12N5 130.10868 1.28 130.10866 -0.154 21 293 mono-Methyl hydrogen succinate C5H8O4 C5H9O4 133.04958 5.45 7.16 133.0495 -0.601 21 293 mono-Methyl hydrogen succinate [M+H-H2O]+ C5 H7 O3 115.038971 100 7.16 115.03905 0.687 21 297 4-Hydroxyindole C8H7NO C8H8NO 134.06008 8.62 134.06001 -0.522 21 224 Methylimidazoleacetic acid C6H8N2O2 C6H9N2O2 141.06588 100 1.34 141.06567 -1.489 21 224 Methylimidazoleacetic acid [M+H-CH2O2]+ C5 H7 N2 95.0603748 24.15 1.34 95.06049 1.212 21 247 D-Glutamine C5H10N2O3 C5H11N2O3 147.07642 1.18 147.07626 -1.088 21 301 p-Coumaric acid C9H8O3 C9H9O3 165.05462 9.18 165.05461 -0.061 21 301 p-Coumaric acid [M+H-H2O]+ C9 H7 O2 147.044056 9.18 147.04404 -0.109 21 301 p-Coumaric acid [M+H-CH2O2]+ C8 H7 O 119.049141 9.18 119.04922 0.664 21 305 trans-Aconitic acid C6H6O6 C6H7O6 175.02372 5.07 175.02354 -1.028 21 220 Indoleacrylic acid C11H9NO2 C11H10NO2 188.07058 67.57 10.6 188.07057 -0.053 21 220 Indoleacrylic acid [M+H-H2O]+ C11 H8 O N 170.06004 100 10.6 170.05997 -0.412 21 220 Indoleacrylic acid C11H9NO2 C11H10NO2 188.07058 72.34 11.61 188.07057 -0.053 21 220 Indoleacrylic acid [M+H-H2O]+ C11 H8 O N 170.06004 100 11.61 170.05997 -0.412 21 295 Azelaic acid C9H16O4 C9H17O4 189.11214 14.83 9.82 189.11212 -0.106 21 295 Azelaic acid [M+H-H2O]+ C9 H15 O3 171.101571 100 9.82 171.10144 -0.766 22 311 Methyl 4-hydroxyphenylacetate C9H10O3 C9H11O3 167.07027 14.29 167.07025 -0.12 22 316 N-Acetyl-L-leucine C8H15NO3 C8H16NO3 174.11247 100 8.83 174.11243 -0.23 22 316 N-Acetyl-L-leucine [M+H-H2O]+ C8 H14 O2 N 156.10191 23.17 8.83 156.10194 0.192 22 316 N-Acetyl-L-leucine [M+H-CH2O2]+ C7 H14 O N 128.10699 18.57 8.83 128.10712 1.015 22 318 N-Acetyl-D-penicillamine C7H13NO3S C7 H14 O3 N S 192.06889 8.17 192.06889 0 22 318 N-Acetyl-D-penicillamine [M+H-H2O]+ C7 H12 O2 N S 174.05833 8.17 174.05838 0.287 22 318 N-Acetyl-D-penicillamine [M+H-CH2O2]+ C6 H12 O N S 146.06341 8.17 146.06348 0.479 22 268 3,4-Dihydroxy-L-phenylalanine (L-Dopa) C9H11NO4 C9H12NO4 198.07608 100 1.71 198.07622 0.707 22 268 3,4-Dihydroxy-L-phenylalanine (L-Dopa) [M+H-CH2O2]+ C8 H10 O2 N 152.07061 32.12 1.71 152.07066 0.329 22 268 3,4-Dihydroxy-L-phenylalanine (L-Dopa) C9H11NO4 C9H12NO4 198.07608 100 2.59 198.07622 0.707 22 268 3,4-Dihydroxy-L-phenylalanine (L-Dopa) [M+H-CH2O2]+ C8 H10 O2 N 152.07061 30.02 2.59 152.07066 0.329 22 308 N-Acetylglycine C4H7NO3 C4H8NO3 118.04988 100 1.53 118.04997 0.762 22 308 N-Acetylglycine C2 H6 O2 N 76.03931 73.12 1.53 76.03937 0.789 22 309 Gibberellic acid C19H22O6 C19H23O6 347.14888 1.14 9.09 347.14911 0.663 22 309 Gibberellic acid [M+H-H2O]+ C19 H21 O5 329.13835 71.89 9.09 329.13809 -0.79 22 309 Gibberellic acid [M+H-2(H2O)]+ C19 H19 O4 311.12779 54.34 9.09 311.12756 -0.739 22 309 Gibberellic acid [M+H-H2O-CH2O2]+ C18 H19 O3 283.13287 100 9.09 283.13266 -0.742 22 292 L-Tryptophan C11H12N2O2 C11H13N2O2 205.09716 78.24 7.37 205.0973 0.683 22 292 L-Tryptophan [M+H-NH3]+ C11 H10 O2 N 188.07061 100 7.37 188.07048 -0.691 22 315 mono-Methyl adipate C7H12O4 C7H13O4 161.08084 20.47 8.82 161.08083 -0.062 22 315 mono-Methyl adipate [M+H-H2O]+ C7 H11 O3 143.07027 100 8.82 143.0703 0.21 22 314 Xanthurenic acid C10H7NO4 206.04479 7.57 206.04491 0.582 22 267 L-Cystine C6H12N2O4S2 241.03118 1.09 241.03127 0.373 23 329 Pyrrole-2-carboxylic acid C5H5NO2 C5H6NO2 112.03928 7.87 112.03943 1.339 23 324 D-Threitol C4H10O4 C4H11O4 123.065187 32.46 1.27 123.06525 0.512 23 324 D-Threitol [M+H-H2O]+ C4 H9 O3 105.054621 100 1.27 105.05476 1.323 23 324 D-Threitol [M+H-2(H2O)]+ C4 H7 O2 87.044056 87.54 1.27 87.0442 1.654 23 323 Cystamine C4H12N2S2 C4H13N2S2 153.05147 100 1.03 153.05138 -0.588 23 323 Cystamine [M+H-C2H5N]+ C2 H6 N S2 107.993617 67.85 1.03 107.99374 1.139 23 331 4-Hydroxy-3-methylbenzoic acid C8H8O3 C8H9O3 153.05463 9.19 153.05454 -0.588 23 334 N-Acetylhistamine C7H11N3O C7H12N3O 154.09748 100 1.32 154.09741 -0.454 23 334 N-Acetylhistamine [M+H-C2H5NO]+ C5 H7 N2 95.0603748 32.67 1.32 95.06044 0.686 23 337 N-Acetyl-ornithine C7H14N2O3 C7H15N2O3 175.10768 100 1.25 175.10767 -0.057 23 337 N-Acetyl-ornithine [M+H-H2O]+ C7 H13 O2 N2 157.097154 16.96 1.25 157.09723 0.484 23 326 Ferulic acid C10H10O4 C10H11O4 195.065187 56.51 9.39 195.06522 0.169 23 326 Ferulic acid [M+H-H2O]+ C10 H9 O3 177.054621 100 9.39 177.05457 -0.288 23 326 Ferulic acid C10H10O4 C10H11O4 195.065187 9.39 195.06522 0.169 23 335 trans-Dehydroandrosterone (DHEA) C19H28O2 C19H29O2 289.21621 13.13 289.21646 0.864 23 332 Octyl Beta-D-glucopyranoside C14H28O6 C14H29O6 293.19588 10.73 293.19608 0.682 23 327 Esculin C15H16O9 C15H17O9 341.086712 7.67 341.08679 0.229 23 333 Dehydrocholic acid C24H34O5 C24H35O5 403.247904 49.22 11.91 403.24812 0.536 23 333 Dehydrocholic acid [M+H-H2O]+ C24 H33 O4 385.237336 100 11.91 385.23755 0.556 23 333 Dehydrocholic acid [M+H-2(H2O)]+ C24 H31 O3 367.226771 69.43 11.91 367.22708 0.841 23 333 Dehydrocholic acid [M+H-3(H2O)]+ C24 H29 O2 349.216207 18.61 11.91 349.21637 0.467 23 336 glycochenodeoxycholic acid C26H43NO5 C26H44NO5 450.32138 5.4 12.84 450.32172 0.755 23 336 glycochenodeoxycholic acid [M+H-H2O]+ C26 H42 O4 N 432.310835 37.99 12.84 432.31088 0.104 23 336 glycochenodeoxycholic acid [M+H-2(H2O)]+ C26 H40 O3 N 414.300271 100 12.84 414.30051 0.577 24 339 Beta-Alanine C3H7NO2 C3H8NO2 90.054958 1.14 90.05508 1.355 24 310 3-Phenoxypropionic acid C9H10O3 C9H11O3 167.070268 14.25 167.07027 0.012 24 350 (+-)-Salsolinol hydrochloride C10H13NO2,HCL C10H14NO2 180.10191 100 1.97 180.1019 -0.056 24 350 (+-)-Salsolinol hydrochloride [M+H-NH3]+ C10 H11 O2 163.075356 12.84 1.97 163.07536 0.025 24 350 (+-)-Salsolinol hydrochloride [M+H-NH3-H2O]+ C10 H9 O 145.064792 3.11 1.97 145.0648 0.055 24 350 (+-)-Salsolinol hydrochloride C10H13NO2 C10H14NO2 180.10191 4.3 180.1019 -0.056 24 350 (+-)-Salsolinol hydrochloride C10H13NO2 C10H14NO2 180.10191 5.78 180.1019 -0.056 24 350 (+-)-Salsolinol hydrochloride C10H13NO2 C10H14NO2 180.10191 6.16 180.1019 -0.056 24 348 (+-)-alpha-Lipoamide C17H21NO4 C8H16NOS2 206.06679 64.57 10.47 206.06679 0 24 348 (+-)-alpha-Lipoamide [M+H-NH3]+ C8 H13 O S2 189.040233 100 10.47 189.04019 -0.227 24 348 (+-)-alpha-Lipoamide [M+H-NH3-H2O]+ C8H15NOS2 171.029668 20.47 10.47 171.0296 -0.398 24 346 (+)-Catechin C15H14O6 C15H15O6 291.08631 8.07 291.08619 -0.412 24 344 (-)-Scopolamine C17H21NO4 C17H22NO4 304.15434 7.78 304.15389 -1.48 24 338 Corticosterone C21H30O4 C21H31O4 347.22169 100 11.7 347.2216 -0.259 24 338 Corticosterone [M+H-H2O]+ C21 H29 O3 329.211121 11.13 11.7 329.21136 0.726 25 588 Octanal C8H16O C8H17O 129.127395 13.95 129.1274 0.039 25 421 Agmatine C5H14N4 C5H15N4 131.12912 100 1.05 131.12909 -0.229 25 421 Agmatine [M+H-NH3]+ C5 H12 N3 114.102574 63.53 1.05 114.10261 0.316 25 679 5-Aminolevulinic acid C5H9NO3 C5H10NO3 132.065523 100 1.21 132.06553 0.053 25 679 5-Aminolevulinic acid [M+H-H2O]+ C5 H8 O2 N 114.054955 37.51 1.21 114.05505 0.833 25 694 Creatine C4H9N3O2 C4H10N3O2 132.07676 1.29 132.07661 -1.136 25 677 4-Imidazoleacrylic acid (urocanic acid) C6H6N2O2 C6H7N2O2 139.05021 100 1.37 139.05001 -1.438 25 677 4-Imidazoleacrylic acid (urocanic acid)[M+H-H2O]+ C6 H5 O N2 121.039639 14.3 1.37 121.03971 0.587 25 354 (S)-(-)-Perillic acid C10H14O2 C10H15O2 167.10668 12.62 167.10666 -0.12 25 486 Diphenhydramine C17H21NO C17H22NO 256.169594 42.62 10.08 256.16949 -0.406 25 486 Diphenhydramine [M+H-C4H11NO]+ C13 H11 167.085527 100 10.08 167.08528 -1.478 25 486 Diphenhydramine [M+H-C4H13NO]+ C13 H9 165.069877 33.78 10.08 165.07016 1.714 25 486 Diphenhydramine [M+H-C5H14NO]+ C12 H8 152.062052 30.19 10.08 152.06207 0.118 25 623 S-Lactoylglutathione C13H21N3O8S C13H22N3O8S 380.112215 5.91 380.11249 0.723 26 734 O-Acetyl-L-serine C5H9NO4 C5H10NO4 148.06048 1.27 148.06052 0.27 26 330 4-Hydroxy-2-methylbenzoic acid C8H8O3 C8H9O3 153.05463 8.88 153.0546 -0.196 26 298 Methionine sulfoxide C5H11O3NS C5H12O3NS 166.05325 1.22 166.0533 0.301 27 430 Aniline C6H7N C6H8N 94.06513 1.95 94.06521 0.85 27 581 Nicotinamide C6H6N2O C6H7N2O 123.05529 1.82 123.05522 -0.569 27 352 D-Pyroglutamic acid (corrige) C5H7NO3 C5H8NO3 130.04987 1.98 130.04979 -0.615 27 352 D-Pyroglutamic acid (corrige) C5H7NO3 C5H8NO3 130.04987 3.05 130.04979 -0.615 27 659 D-(+)-Arabitol C5H125O5 C5H13O5 153.07576 47.91 1.24 153.0757 -0.392 27 659 D-(+)-Arabitol [M+Na]+ C5 H12 O5 Na 175.05769 100 1.24 175.05771 0.114 27 659 D-(+)-Arabitol [M+H-H2O]+ C5 H11 O4 135.06519 34.98 1.24 135.06523 0.296 27 306 2,4-Quinolinediol C9H7NO2 C9H8NO2 162.05496 9.15 162.05468 -1.728 27 381 2-Isopropylmalic acid C7H12O5 C7H13O5 177.07575 7.89 177.07581 0.339 27 358 paraxanthine C7H8N4O2 C7H9N4O2 181.07201 7.46 181.07187 -0.773 27 472 d-Desthiobiotin C10H18N2O3 C10H19N2O3 215.13902 100 8.87 215.13887 -0.697 27 472 d-Desthiobiotin [M+H-H2O]+ C10 H17 O2 N2 197.12845 60.91 8.87 197.12856 0.558 27 407 6-Biopterin C9H11N5O3 C9H12N5O3 238.09346 2.66 238.09361 0.63 27 407 6-Biopterin C9H11N5O3 C9H12N5O3 238.09346 3.6 238.09361 0.63 27 407 6-Biopterin C9H11N5O3 C9H12N5O3 238.09346 5.43 238.09361 0.63 27 761 Homogentisic acid [M+Na]+ C8 H8 O4 Na 191.03148 1.17 191.03168 1.047 28 577 N-Acetylputrescine C6H14N2O C6H15N2O 131.11789 100 1.31 131.11801 0.915 28 577 N-Acetylputrescine [M+H-NH3]+ C6 H12 O N 114.09134 18.14 1.31 114.09149 1.315 28 748 Trigonelline C7H7NO2 C7H8NO2 138.05496 1.31 138.0548 -1.159 28 408 6-Hydroxypyridine-3-carboxylic acid (6-hydroxynicotinic acid) C6H5NO3 C6H6NO3 140.03422 5.84 140.03418 -0.286 28 568 N6-Methyladenine C6H7N5 C6H8N5 150.07743 2.04 150.07742 -0.067 28 568 N6-Methyladenine C6H7N5 C6H8N5 150.07743 2.59 150.07742 -0.067 28 568 N6-Methyladenine C6H7N5 C6H8N5 150.07743 4.7 150.07742 -0.067 28 770 Indole-2-carboxylic acid C9H7NO2 C9H8NO2 162.05496 9.13 162.05484 -0.74 28 770 Indole-2-carboxylic acid C9H7NO2 C9H8NO2 162.05496 10.88 162.05484 -0.74 28 575 N-Acetyl-L-aspartic acid C6H11NO5 C6H10NO5 176.05535 100 1.79 176.05539 0.227 28 575 N-Acetyl-L-aspartic acid [M+H-H2O]+ C6 H8 O4 N 158.04478 36.23 1.79 158.04478 0 28 575 N-Acetyl-L-aspartic acid C6H9NO5 C6H10NO5 176.05535 72.97 2.34 176.05539 0.227 28 575 N-Acetyl-L-aspartic acid [M+H-H2O]+ C6 H8 O4 N 158.04478 100 2.34 158.04478 0 28 579 N-Formyl-L-methionine C6H11NO3S C6H12NO3S 178.05324 7.44 178.05321 -0.168 28 583 Nicotinuric acid C8H8N2O3 C8H9N2O3 181.06077 4.78 181.06085 0.442 28 583 Nicotinuric acid C8H8N2O3 C8H9N2O3 181.06077 3.38 181.06085 0.442 28 572 N-Acetyl-D-glucosamine C8H15NO6 C8H16NO6 222.09722 22.54 1.23 222.09734 0.54 28 572 N-Acetyl-D-glucosamine [M+H-H2O]+ C8 H14 O5 N 204.08665 100 1.23 204.08675 0.49 28 572 N-Acetyl-D-glucosamine [M+H-2(H2O)]+ C8 H12 O4 N 186.07608 25.57 1.23 186.07614 0.322 28 621 Sepiapterin C9H11N5O3 C9H12N5O3 238.09346 6.98 238.09352 0.252 29 42 Benzoic acid C7H6O2 C7H7O2 123.04406 16.17 123.0441 0.325 29 775 Indole-3-carboxylic acid C9H7NO2 C9H8NO2 162.05496 9.77 162.05484 -0.74 29 990 2-Methylhippuric acid (ortho-Methylhippuric acid) C10H13NO3 C10H12NO3 194.08117 72.1 8.82 194.08124 0.361 29 990 2-Methylhippuric acid (ortho-Methylhippuric acid) [M+H-C2H5NO2]+ C8 H7 O 119.04914 100 8.82 119.04917 0.252 29 831 Gluconic acid C6H12O7 C6H13O7 197.06558 1.27 197.06575 0.863 29 541 Ergothioneine C9H15N3O2S C9H16N3O2S 230.09578 100 1.35 230.09591 0.565 29 541 Ergothioneine [M+H-CO2]+ C8 H16 N3 S 186.10594 24.54 1.35 186.10606 0.645 30 737 p-Anisic acid C8H8O3 C8H9O3 153.0546 100 10.27 153.05452 -0.523 30 737 p-Anisic acid [M+H-H2O]+ C8 H7 O2 135.0441 31.44 10.27 135.04404 -0.444 30 1048 7-Methylxanthine C6H6N4O2 C6H7N4O2 167.0564 6.42 167.05629 -0.658 30 784 Methyl indole-3-acetate C11H11NO2 C11H12NO2 190.0863 49.18 11.96 190.08608 -1.157 30 784 Methyl indole-3-acetate [M+H-C2H4O2]+ C9 H8 N 130.0651 100 11.96 130.065 -0.769 30 1014 1,7-Dimethyluric acid C7H8N4O3 C7H9N4O3 197.0669 7.3 197.06694 0.203 30 1030 Dimethyl suberate C10H18O4 C10H19O4 203.1278 100 12.65 203.12778 -0.098 30 1030 Dimethyl suberate [M+H-CH4O]+ C9 H15 O3 171.1016 46.98 12.65 171.10152 -0.468 30 1030 Dimethyl suberate [M+H-2(CH4O)]+ C8 H11 O2 139.0754 14.2 12.65 139.07535 -0.36 30 413 Acetyl-N-formyl-5-methoxykynurenamine C13H15N2O4 C13H16N2O4 265.1183 89.71 9.16 265.11831 0.038 30 413 Acetyl-N-formyl-5-methoxykynurenamine [M+H-H2O]+ C13 H15 O3 N2 247.1077 32.3 9.16 247.10783 0.526 30 413 Acetyl-N-formyl-5-methoxykynurenamine [M+H-CO]+ C12 H17 O3 N2 237.1234 100 9.16 237.12354 0.59 30 404 5'-Deoxy-5'-(methylthio)adenosine C11H15N5O3S C11H16N5O3S 298.0968 7.33 298.09671 -0.302 30 582 Nicotinic acid mononucleotide C11H14NO9P C11H15NO9P 336.0479 1.35 336.04807 0.506 30 582 Nicotinic acid mononucleotide C11H14NO9P C11H15NO9P 336.0479 1.62 336.04807 0.506 30 1040 Glycoursodeoxycholic acid C26H41NO5 C26H44NO5 450.3214 5.11 11.72 450.32181 0.91 30 1040 Glycoursodeoxycholic acid [M+H-H2O]+ C26 H42 O4 N 432.3108 34.77 11.72 432.31088 0.185 30 1040 Glycoursodeoxycholic acid [M+H-2(H2O)]+ C26 H40 O3 N 414.3003 100 11.72 414.30054 0.579 31 947 (+-)-Mevalonolactone C6H10O3 C6H11O3 131.07027 100 5.83 131.07031 0.305 31 947 (+-)-Mevalonolactone [M+H-H2O]+ C6 H9 O2 113.05971 93.69 5.83 113.05987 1.415 31 889 trans-4-hydroxy-L-proline C5H9NO3 C5H10NO3 132.06552 1.24 132.06557 0.379 31 1015 Salicylamide C7H7NO2 C7H8NO2 138.05496 100 9.06 138.05493 -0.217 31 1015 Salicylamide [M+H-NH3]+ C7 H5 O2 121.02841 67.95 9.06 121.02845 0.331 31 911 Acetaminophen (4-Acetamidophenol) C8H9NO2 C8H10NO2 152.07061 7.35 152.0705 -0.723 31 1032 9-Methyluric acid C6H6N4O3 C6H7N4O3 183.05127 5.68 183.05138 0.601 31 1005 4-Methylhippuric acid (para-Methylhippuric acid) C10H11NO3 C10H12NO3 194.08117 9.37 194.08127 0.515 31 1024 1,3-Dimethyluric acid C7H8N4O3 C7H9N4O3 197.06692 7.03 197.06705 0.66 31 1039 Diethyladipate C10H18O4 C10H19O4 203.12779 12.74 203.12787 0.394 32 487 DL-3-Aminoisobutyric acid C4H9NO2 C4H10NO2 104.07061 100 1.24 104.07046 -1.441 32 487 DL-3-Aminoisobutyric acid [M+H-H2O]+ C4 H8 O N 86.06004 10.74 1.24 86.06011 0.813 32 969 4-Aminophenol C6H7NO C6H8NO 110.06004 1.31 110.05996 -0.727 32 439 Betaine C5H11NO2 C5H12NO2 118.08626 1.26 118.08633 0.593 32 1017 Resorcinol monoacetate C8H8O3 C8H9O3 153.05463 10.09 153.05461 -0.131 32 1017 Resorcinol monoacetate C8H8O3 C8H9O3 153.05463 11.5 153.0546 -0.196 32 665 (-)-Nicotine C10H14N2 C10H15N2 163.12298 100 1.31 163.12297 -0.061 32 665 (-)-Nicotine [M+H-CH5N]+ C9 H10 N 132.08078 33.12 1.31 132.08061 -1.287 32 665 (-)-Nicotine [M+H-CH7N]+ C9 H8 N 130.06513 14.57 1.31 130.06514 0.077 32 1045 Cotinine C10H12N2O C10H13N2O 177.10224 1.99 177.10214 -0.565 32 1041 1-Methyluric acid C6H6N4O3 C6H7N4O3 183.05127 6.39 183.05142 0.819 32 576 N-Acetyl-L-glutamic acid C7H11NO5 C7H12NO5 190.071 2.36 190.07117 0.894 32 576 N-Acetyl-L-glutamic acid C7H11NO5 C7H12NO5 190.071 3.68 190.07126 1.368 32 1033 3-Methylhippuric acid (meta-Methylhippuric acid) C10H11NO3 C10H12NO3 194.08117 100 9.37 194.08128 0.567 32 1033 3-Methylhippuric acid (meta-Methylhippuric acid) [M+H-C2 H5 O2 N]+ C8 H7 O 119.04914 43.06 9.37 119.04925 0.924 32 1033 3-Methylhippuric acid (meta-Methylhippuric acid) [M+H-C3 H5 O3 N]+ C7 H7 91.05423 36.18 9.37 91.05429 0.659 32 1025 3,7-Dimethyluric acid C7H8N4O3 C7H9N4O3 197.06692 6.56 197.06699 0.355 33 1046 3-Aminophenol C6H7NO C6H8NO 110.06004 1.43 110.05994 -0.909 33 991 2-aminoethylphosphonic acid C2H8NO3P C2H9NO3P 126.03146 100 1.11 126.03155 0.714 33 991 2-aminoethylphosphonic acid [M+H-NH3]+ C2 H6 O3 P 109.00491 11.84 1.11 109.00509 1.651 33 574 N-Acetyl-L-alanine C5H9NO3 C5H10NO3 132.06552 100 3.17 132.06561 0.681 33 574 N-Acetyl-L-alanine [M+H-H2O]+ C5 H8 O2 N 114.05496 21.9 3.17 114.05516 1.754 33 574 N-Acetyl-L-alanine C5H9NO3 C5H10NO3 132.06552 100 4 132.06561 0.681 33 574 N-Acetyl-L-alanine [M+H-H2O]+ C5 H8 O2 N 114.05496 21.9 4 114.05516 1.754 33 993 6-Aminocaproic acid C6H13NO2 C6H14NO2 132.10191 1.38 132.10187 -0.303 33 894 2,2-Dimethylsuccinic acid C6H10O4 C6H11O4 147.06519 16.43 8 147.0652 0.068 33 894 2,2-Dimethylsuccinic acid [M+H-H2O]+ C6 H9 O3 129.05462 100 8 129.05472 0.775 33 684 Adonitol C5H12O5 C5H13O5 153.07575 1.2 153.07579 0.261 33 977 1-Methylxanthine C6H6N4O2 C6H7N4O2 167.05636 6.65 167.05634 -0.12 33 1037 Ala-Tyr (alanyltyrosine) C12H16N2O4 C12H17N2O4 253.11829 6.15 253.11848 0.751 33 742 Beta-Nicotinamide mononucleotide C11H15N2O8P C11H16N2O8P 335.06388 1.28 335.06384 -0.119 33 959 D-(+)-Galacturonic acid [M+Na]+ C6 H10 O7 Na 217.03187 1.22 217.03197 0.461 34 727 N,N-Dimethylglycine C4H9NO2 C4H10NO2 104.07061 1.26 104.07074 1.249 34 1047 2-Aminophenol C6H7NO C6H8NO 110.06004 2.14 110.06021 1.545 34 942 Nicotinamide N-oxide C6H6N2O2 C6H7N2O2 139.05021 2.54 139.05027 0.431 34 999 3-Hydroxypicolinic acid C6H5NO3 C6H6NO3 140.03422 4.37 140.03429 0.5 34 678 4-Pyridoxic acid C8H9NO4 C8H10NO4 184.06044 100 6.08 184.06049 0.272 34 678 4-Pyridoxic acid [M+H-H2O]+ C8 H8 O3 N 166.04987 32.29 6.08 166.0499 0.181 36 974 L-2-Aminobutyric acid (L-?-Aminobutyric acid) C4H9NO2 C4H10NO2 104.07061 100 1.25 104.07075 1.345 36 974 L-2-Aminobutyric acid (L-?-Aminobutyric acid) [M+H-CH2O2]+ C3 H8 N 58.06513 20.4 1.25 58.06501 -2.067 36 997 Creatinine C4H7N3O C4H8N3O 114.06619 1.2 114.06601 -1.578 36 893 Dihydrouracil C4H6N2O2 C4H7N2O2 115.05021 1.57 115.05033 1.043 36 986 Hypoxanthine C5H4N4O C5H5N4O 137.04579 1.78 137.04578 -0.073 36 986 Hypoxanthine C5H4N4O C5H5N4O 137.04579 3.15 137.04587 0.584 36 988 2-Pyridylacetic acid C7H7NO2 C7H8NO2 138.05496 1.32 138.05482 -1.014 36 987 3-Methylglutaric acid C6H10O4 C6H11O4 147.06519 1.25 7.41 147.06522 0.204 36 987 3-Methylglutaric acid [M+H-H2O]+ C6 H9 O3 129.05462 100 7.41 129.05473 0.852 36 987 3-Methylglutaric acid [M+H-CH2O2]+ C5 H9 O2 101.05971 58.13 7.41 101.05977 0.594 36 676 3-Hydroxy-3-methylglutaric acid C6H10O5 C6H11O5 163.06011 5.12 163.06021 0.613 36 910 (+-)-Nicotine C10H14N2 C10H15N2 163.12298 100 1.32 163.1228 -1.103 36 910 (+-)-Nicotine [M+H-CH5N]+ C9 H10 N 132.08078 32.03 1.32 132.0807 -0.606 36 910 (+-)-Nicotine [M+H-CH7N]+ C9 H8 N 130.06513 14.14 1.32 130.06522 0.692 36 910 (+-)-Nicotine [M+H-C3H7N]+ C7 H8 N 106.06513 10.07 1.32 106.06515 0.189 36 317 4-(Hydroxymethyl)phenylacetic acid C9H10O3 C9H11O3 167.07027 14.19 167.07028 0.06 36 904 N-Acetyl-L-methionine C7H13NO3S C7H14NO3S 192.0689 100 7.72 192.06901 0.573 36 904 N-Acetyl-L-methionine [M+H-H2O]+ C7 H12 O2 N S 174.05833 26.95 7.72 174.0583 -0.172 36 882 N-Acetyl-L-phenylalanine C11H11NO3 C11H12NO3 208.09682 100 9.22 208.09687 0.24 36 882 N-Acetyl-L-phenylalanine [M+H-H2O]+ C11 H12 O2 N 190.08626 9.02 9.22 190.08647 1.105 36 882 N-Acetyl-L-phenylalanine [M+H-C2H2O]+ (Phe) C9 H12 O2 N 166.08626 16.2 9.22 166.0863 0.241 36 882 N-Acetyl-L-phenylalanine [M+H-CH2O2]+ C10 H12 O N 162.09134 9.75 9.22 162.09143 0.555 36 882 N-Acetyl-L-phenylalanine [M+H-C2H2O-CH2O2]+ (Phe-CH2O2) C8 H10 N 120.08078 78.46 9.22 120.08084 0.5 36 882 N-Acetyl-L-phenylalanine [M+H-C2H2O-CH2O2-NH3]+ (Phe-CH2O2-NH3) C8 H7 103.05423 22.9 9.22 103.05434 1.067 36 1044 2-Methylguanosine (N2-Methylguanosine) C11H15N5O5 C11H16N5O5 298.1146 65.98 6.65 298.11447 -0.436 36 1044 2-Methylguanosine (N2-Methylguanosine)[M+H-C5H8O4]+ C6 H8 O N5 166.07234 100 6.65 166.07231 -0.181 37 671 2-Aminoisobutyric acid (2-Methylalanine) C4H9NO2 C4H10NO2 104.07061 100 1.27 104.07071 0.961 37 671 2-Aminoisobutyric acid (2-Methylalanine) [M+H-CH2O2]+ C3 H8 N 58.06513 8.94 1.27 58.06539 4.478 37 975 Erythrono-1,4-lactone (D-Erythronic acid ?-lactone) C4H6O4 C4H7O4 119.03389 1.33 119.03392 0.252 37 395 3-Ureidopropionic acid C4H8N2O3 C4H9N2O3 133.06077 100 1.62 133.06082 0.376 37 395 3-Ureidopropionic acid [M+H-H2O]+ C4 H7 O2 N2 115.0502 53.58 1.62 115.05038 1.565 37 1000 4-Aminobenzoic acid C7H7NO2 C7H8NO2 138.05496 6.99 138.05482 -1.014 37 989 Monomethyl glutaric acid C6H10O4 C6H11O4 147.06519 5.86 8.05 147.06518 -0.068 37 989 Monomethyl glutaric acid [M+H-H2O]+ C6H10O4 129.05462 100 8.05 129.05463 0.077 37 989 Monomethyl glutaric acid [M+H-CH2O2]+ C5 H9 O2 101.05971 66.96 8.05 101.05977 0.594 37 955 N-Acetyl-DL-serine C5H9NO4 C5H10NO4 148.06044 100 1.42 148.06045 0.068 37 955 N-Acetyl-DL-serine [M+H-H2O]+ C5 H8 O3 N 130.04987 29.94 1.42 130.04991 0.308 37 955 N-Acetyl-DL-serine [M+H-C2H2O]+ C3 H8 O3 N 106.04987 39.59 1.42 106.05 1.226 37 955 N-Acetyl-DL-serine [M+H-C2H2O-CH2O2]+ C2 H6 O N 60.04439 20.36 1.42 60.04463 3.997 37 387 3,4-Dihydroxybenzoic acid C7H6O4 C7H7O4 155.03389 7.25 155.0338 -0.581 37 1008 3,3-Dimethylglutaric acid C7H12O4 C7H13O4 161.08084 1.66 8.28 161.08078 -0.372 37 1008 3,3-Dimethylglutaric acid [M+H-H2O]+ C7 H11 O3 143.07027 100 8.28 143.07022 -0.349 37 1008 3,3-Dimethylglutaric acid[M+H-CH2O2]+ C6 H11 O2 115.07536 23.62 8.28 115.07548 1.043 37 1008 3,3-Dimethylglutaric acid C7H12O4 C7H13O4 161.08084 1.66 9.87 161.08078 -0.372 37 1008 3,3-Dimethylglutaric acid [M+H-H2O]+ C7 H11 O3 143.07027 100 9.87 143.07022 -0.349 37 1008 3,3-Dimethylglutaric acid[M+H-CH2O2]+ C6 H11 O2 115.07536 23.62 9.87 115.07548 1.043 37 391 3-Hydroxy-4-methoxycinnamic acid (=Isoferulic acid) C10H10O4 C10H11O4 195.06519 41.58 9.5 195.06522 0.154 37 391 3-Hydroxy-4-methoxycinnamic acid (=Isoferulic acid) [M+H-H2O]+ C10 H9 O3 177.05462 100 9.5 177.05457 -0.282 37 949 Val-Pro C10H18N2O3 C10H19N2O3 215.13902 100 6.32 215.13911 0.418 37 949 Val-Pro [M+H-C5H9ON]+ C5 H10 O2 N 116.07061 13.06 6.32 116.07074 1.12 37 1043 7-Methylguanosine C11H15N5O5 C11H16N5O5 298.1146 100 1.42 298.11462 0.067 37 1043 7-Methylguanosine [M+H-C5H8O4]+ C6 H8 O N5 166.07234 86.99 1.42 166.07234 0 37 1043 7-Methylguanosine C11H15N5O5 C11H16N5O5 298.1146 100 1.9 298.11462 0.067 37 1043 7-Methylguanosine [M+H-C5H8O4]+ C6 H8 O N5 166.07234 87.32 1.42 166.07234 0 37 1043 7-Methylguanosine C11H15N5O5 C11H16N5O5 298.1146 100 5.58 298.11462 0.067 37 1043 7-Methylguanosine [M+H-C5H8O4]+ C6 H8 O N5 166.07234 85.79 1.42 166.07234 0 38 313 3-methylsalicylic acid (3-Cresotinic acid) C8H8O3 C8H9O3 153.05463 9.21 153.05461 -0.131 38 675 3-Aminosalicylic acid C7H7NO3 C7H8NO3 154.04987 85.07 1.96 154.04982 -0.325 38 675 3-Aminosalicylic acid[M+H-H2O]+ C7 H6 O2 N 136.03931 100 1.96 136.03935 0.294 38 675 3-Aminosalicylic acid [M+H-CH2O2]+ C6 H6 O N 108.04439 19.42 1.96 108.04449 0.926 38 675 3-Aminosalicylic acid C7H7NO3 C7H8NO3 154.04987 84.27 2.91 154.04993 0.389 38 675 3-Aminosalicylic acid[M+H-H2O]+ C7 H6 O2 N 136.03931 100 2.91 136.03935 0.294 38 675 3-Aminosalicylic acid [M+H-CH2O2]+ C6 H6 O N 108.04439 17.62 2.91 108.04449 0.926 38 726 N6,N6,N6-Trimethyl-L-lysine C9H19N2O2 C9H20N2O2 189.15976 100 1.05 189.1599 0.74 38 726 N6,N6,N6-Trimethyl-L-lysine [M+H-C3H9N]+ C6 H12 O2 N 130.08626 5.25 1.05 130.08643 1.307 38 884 Caffeine C8H10N4O2 C8H11N4O2 195.08766 8.04 195.08781 0.769 38 998 Uridine C9H12N2O6 C9H13N2O6 245.07681 2.85 245.07703 0.898 38 998 Uridine C9H12N2O6 C9H13N2O6 245.07681 4.99 245.07703 0.898 38 1009 4-Pyridylacetic acid C7H7NO2 C7H8NO2 138.05496 100 1.3 138.05482 -1.014 38 1009 4-Pyridylacetic acid [M+H-H2O]+ C7 H6 O N 120.04439 6.8 1.3 120.04451 1 38 1010 3-Methyladipic acid C7H12O4 C7H13O4 161.08084 8.17 161.08088 0.248 38 1010 3-Methyladipic acid [M+H-H2O]+ C7 H11 O3 143.07027 8.17 143.07028 0.07 38 1010 3-Methyladipic acid [M+H-2(H2O)]+ C7 H9 O2 125.05971 8.17 125.0598 0.72 38 1010 3-Methyladipic acid [M+H-CH2O2]+ C6 H11 O2 115.07536 8.17 115.07547 0.956 38 1019 trans-3-Hydroxycinnamic acid (m-Coumaric acid) C9H8O3 C9H9O3 165.05462 62.4 9.51 165.05467 0.303 38 1019 trans-3-Hydroxycinnamic acid (m-Coumaric acid) [M+H-H2O]+ C9 H7 O2 147.04406 100 9.51 147.0441 0.272 38 1021 1-Methylnicotinamide C7H9N2O+ C7H9N2O+ 137.07094 1.18 137.0709 -0.292 38 1026 o-Tyrosine C9H11NO3 C9H12NO3 182.08117 100 5.98 182.08134 0.934 38 1026 o-Tyrosine [M+H-CH2O2]+ C8 H10 O N 136.07569 15.24 5.98 136.07576 0.514 39 1035 2-Methylpyridine (2-Picoline) C6H7N C6H8N 94.06513 1.36 94.06515 0.213 39 1012 3-Pyridylacetic acid C7H7NO2 C7H8NO2 138.05496 1.36 138.05495 -0.072 39 985 5-Methoxysalicylic acid (2-Hydroxy-5-methoxybenzoic acid) C8H8O4 C8H9O4 169.04954 10.39 169.04951 -0.177 39 1004 Theobromine C7H8N4O2 C7H9N4O2 181.07201 7.03 181.07195 -0.331 39 1042 Tyr-Ala (tyrosylalanine) C12H16N2O4 C12H17N2O4 253.11829 100 5.71 253.11848 0.751 39 1042 Tyr-Ala (tyrosylalanine) [M+H-C4H7O3N ]+ C8 H10 O N 136.07569 27.99 5.71 136.07579 0.735 39 1038 Hexanoylcarnitine C13H25NO4 C13H24NO4 260.18564 8.73 260.18579 0.577 39 801 (-)-N-Acetylneuraminic acid C11H19NO9 C11H20NO9 310.11326 13.91 1.31 310.11359 1.064 39 801 (-)-N-Acetylneuraminic acid [M+H-H2O]+ C11 H18 O8 N 292.10269 45.14 1.31 292.10263 -0.205 39 801 (-)-N-Acetylneuraminic acid [M+H-2(H2O)]+ C11 H16 O7 N 274.09213 100 1.31 274.09204 -0.328 39 973 Acetaminophen glucuronide C14H17NO8 C14H18NO8 328.1027 4.11 6.4 328.10266 -0.122 39 973 Acetaminophen glucuronide [M+H-C6H8O6 ]+ C8 H10 O2 N 152.07061 100 6.4 152.07059 -0.132 40 1011 1-Aminocyclohexanecarboxylic acid C7H13NO2 C7H14NO2 144.1019 100 3.01 144.10201 0.763 40 1011 1-Aminocyclohexanecarboxylic acid [M+H-CH2O2]+ C6 H12 N 98.0964 18.33 3.01 98.09657 1.733 40 1011 1-Aminocyclohexanecarboxylic acid C7H13NO2 C7H14NO2 144.1019 100 6.64 144.10201 0.763 40 1011 1-Aminocyclohexanecarboxylic acid [M+H-CH2O2]+ C6 H12 N 98.0964 22.21 6.64 98.09657 1.733 40 982 2-Phenylglycine C8H9NO2 C8H10NO2 152.0706 100 1.65 152.07057 -0.197 40 982 2-Phenylglycine [M+H-NH3]+ C8 H7 O2 135.0441 42.43 1.65 135.04411 0.074 40 982 2-Phenylglycine [M+H-CH2O2]+ C7 H8 N 106.0651 9.96 1.65 106.06524 1.32 40 1029 4-Hydroxy-D-phenylglycine C8H9NO2 C8H10NO3 168.0655 2.65 1.24 168.06551 0.06 40 1029 4-Hydroxy-D-phenylglycine [M+H-NH3]+ C8 H7 O3 151.039 100 1.24 151.03899 -0.066 40 41 1-Methylhistidine C7H11N3O2 C7H12N3O2 170.0924 100 1.06 170.09254 0.823 40 41 1-Methylhistidine [M+H-CH2O2]+ C6 H10 N3 124.0869 46.27 1.06 124.08714 1.934 40 1016 Pro-Gly (prolylglycine) C7H12N2O3 C7H13N2O3 173.0921 1.32 173.09196 -0.809 40 948 N-Acetyl-D-allo-isoleucine C8H15NO3 C8H16NO3 174.1125 100 8.65 174.11244 -0.345 40 948 N-Acetyl-D-allo-isoleucine [M+H-H2O]+ C8 H14 O2 N 156.1019 29.52 8.65 156.10197 0.448 40 948 N-Acetyl-D-allo-isoleucine [M+H-C2H2O]+ C6 H14 O2 N 132.1019 9.31 8.65 132.10191 0.076 40 948 N-Acetyl-D-allo-isoleucine [M+H-CH2O2]+ C7 H14 O N 128.107 45.38 8.65 128.10707 0.546 40 948 N-Acetyl-D-allo-isoleucine [M+H-C2H2O-CH2O2]+ C5 H12 N 86.0964 15.78 8.65 86.09648 0.929 40 981 Theophylline C7H8N4O2 C7H9N4O2 181.072 7.44 181.07192 -0.442 40 979 3,5-Dihydroxy-phenylglycine C8H9NO4 C8H10NO4 184.0604 56.16 1.24 184.0605 0.543 40 979 3,5-Dihydroxy-phenylglycine [M+H-NH3]+ C8 H7 O4 167.0339 50.55 1.24 167.03397 0.419 40 979 3,5-Dihydroxy-phenylglycine [M+H-NH3O]+ C8 H7 O3 151.039 100 1.24 151.03896 -0.265 40 979 3,5-Dihydroxy-phenylglycine [M+H-NH3-H2O]+ C8 H5 O3 149.0233 11.59 1.24 149.02359 1.946 40 979 3,5-Dihydroxy-phenylglycine [M+H-CH2O2]+ C7 H8 O2 N 138.055 8.3 1.24 138.05499 -0.072 40 465 D-(-)-Quinic acid C7H12O6 C7H13O6 193.0707 1.32 193.07077 0.363 41 912 trans-3-Hydroxy-L-proline C5H9NO3 C5H10NO3 132.06552 100 1.22 132.06548 -0.303 41 912 trans-3-Hydroxy-L-proline [M+H-CH2O2]+ C4 H8 O N 86.06004 6.99 1.22 86.0601 0.697 41 1003 L-Norleucine C6H12NO2 C6H13NO2 132.10191 100 3.57 132.10199 0.606 41 1003 L-Norleucine [M+H-CH2O2]+ C5 H12 N 86.09643 35.28 3.57 86.09653 1.161 41 426 Allantoin C4H6N4O3 C4H7N4O3 159.05127 1.27 159.05133 0.377 41 1013 3-Methylhistidine C7H11N3O2 C7H12N3O2 170.09241 1.01 170.09247 0.353 41 978 D-Mannitol C6H14O6 C6H15O6 183.08632 100 1.19 183.08643 0.601 41 978 D-Mannitol [M+Na]+ C6 H14 O6 Na 205.06826 43.37 1.19 205.06822 -0.195 41 898 N acetyl DL glutamic acid C7H11NO5 C7H12NO5 190.071 2.31 190.07121 1.105 41 898 N acetyl DL glutamic acid C7H11NO5 C7H12NO5 190.071 3.65 190.07124 1.263 41 490 D-Mannose 6-phosphate C6H13O9P C6H14O9P 261.037 100 1.3 261.03711 0.421 41 490 D-Mannose 6-phosphate [M+H-H2O]+ C6 H12 O8 P 243.02643 44.99 1.3 243.0266 0.7 42 556 Maleic acid C4H4O4 C4H5O4 117.01824 2.84 117.01845 1.795 42 471 D-allo-Threonine C4H9NO3 C4H10NO3 120.06552 100 1.2 120.06563 0.916 42 471 D-allo-Threonine [M+H-H2O]+ C4 H8 O2 N 102.05496 30.63 1.2 102.05511 1.47 42 471 D-allo-Threonine [M+H-CH2O2]+ C3 H8 O N 74.06004 5.51 1.2 74.06023 2.565 42 1027 Ehtylmalonic acid C5H8O4 C5H9O4 133.04954 6.96 133.04953 -0.075 42 735 O-Phosphorylethanolamine C2H8NO4P C2H9NO4P 142.02637 1.17 142.02644 0.493 42 713 L-(-)-Arabitol C5H12O5 C5H13O5 153.07575 75.55 1.25 153.07576 0.065 42 713 L-(-)-Arabitol [M+Na]+ C5 H12 O5 Na 175.05769 100 1.25 175.05785 0.914 42 1137 3-Methylcrotonyl glycine C7H11NO3 C7H13NO3 158.08118 7.72 158.08112 -0.38 42 971 DL-Dihydroorotic acid C5H6N2O4 C5H7N2O4 159.04004 1.39 159.04004 0 42 730 N-Acetyl-L-tyrosine C11H13NO4 C11H14NO4 224.09174 100 7.77 224.09178 0.178 42 730 N-Acetyl-L-tyrosine [M+H-H2O]+ C11 H12 O3 N 206.08117 7.53 7.77 206.08122 0.243 42 730 N-Acetyl-L-tyrosine [M+H-C2H2O]+ C9 H12 O3 N 182.08117 17.69 7.77 182.08116 -0.055 42 730 N-Acetyl-L-tyrosine [M+H-CH2O2]+ C10 H12 O2 N 178.08626 19.12 7.77 178.08624 -0.112 42 730 N-Acetyl-L-tyrosine [M+H-C2H2O-CH2O2]+ C8 H10 O N 136.07569 84.09 7.77 136.07568 -0.073 42 687 Argininosuccinic acid C10H18N4O6 C10H19N4O6 291.12991 69.48 1.22 291.13013 0.756 42 687 Argininosuccinic acid [M+H-H2O]+ C10 H17 O5 N4 273.11935 100 1.22 273.11951 0.586 43 1080 4-Methylpyridine (4-Picoline) C6H7N C6H8N 94.06513 1.34 94.06506 -0.744 43 1103 6-Methylnicotinamide C7H8N2O C7H9N2O 137.07094 1.77 137.07077 -1.24 43 1103 6-Methylnicotinamide C7H8N2O C7H9N2O 137.07094 2.82 137.07101 0.511 43 1079 6-Aminopyridine-3-carboxylic acid C6H6N2O2 C6H7N2O2 139.05021 1.36 139.04999 -1.582 43 1074 5-Hydroxynicotinic acid C6H5NO3 C6H6NO3 140.03422 1.62 140.03421 -0.071 43 1051 4-Acetamidobutanoic acid C6H11NO3 C6H12NO3 146.08117 100 5.85 146.08122 0.342 43 1051 4-Acetamidobutanoic acid [M+H-C2H4O2]+ C4 H8 O N 86.0600404 72.02 5.85 86.06012 0.925 43 1064 2,6-Dihydroxybenzoic acid C7H6O4 C7H7O4 155.03389 9.13 155.03389 0 43 1096 N-acetyl-DL-norvaline C7H13NO3 C7H14NO3 160.09682 100 7.86 160.09688 0.375 43 1096 N-acetyl-DL-norvaline [M+H-H2O]+ C7 H12 O2 N 142.086255 30.34 7.86 142.08636 0.739 43 1096 N-acetyl-DL-norvaline [M+H-C2H2O]+ C5 H12 O2 N 118.086255 28.93 7.86 118.0864 1.228 43 1096 N-acetyl-DL-norvaline [M+H-CH2O2]+ C6 H12 O N 114.091341 24.5 7.86 114.09153 1.657 43 1096 N-acetyl-DL-norvaline [M+H-C2H2O-CH2O2]+ C4 H10 N 72.0807759 16.02 7.86 72.08092 1.999 43 1090 Dehydroacetic acid C8H8O4 C8H9O4 169.04954 10.66 169.04955 0.059 43 1072 ?-Methyl-DL-histidine C7H11N3O2 C7H12N3O2 170.09241 1.15 170.09239 -0.118 43 1072 ?-Methyl-DL-histidine [M+H-C2H2O]+ C6 H10 N3 124.086924 1.15 124.08698 0.451 43 1050 L-Threo-3-Phenylserine (DL-3-Phenylserine) C9H11NO3 C9H12NO3 182.08117 100 3.37 182.08139 1.208 43 1050 L-Threo-3-Phenylserine (DL-3-Phenylserine) [M+H-H2O]+ C9 H10 O2 N 164.070605 92.53 3.37 164.07072 0.701 43 1050 L-Threo-3-Phenylserine (DL-3-Phenylserine) [M+H-H2O-CH2O2]+ C8 H8 N 118.065126 78.12 3.37 118.06531 1.558 43 1050 L-Threo-3-Phenylserine (DL-3-Phenylserine) C9H11NO3 C9H12NO3 182.08117 100 6.95 182.08135 0.989 43 1050 L-Threo-3-Phenylserine (DL-3-Phenylserine) [M+H-H2O]+ C9 H10 O2 N 164.070605 92.53 6.95 164.07072 0.701 43 1050 L-Threo-3-Phenylserine (DL-3-Phenylserine) [M+H-H2O-CH2O2]+ C8 H8 N 118.065126 78.12 6.95 118.06531 1.558 43 1131 Trans-3-Hydroxy cotinine C10H12N2O2 C10H13N2O2 193.09715 1.59 193.09714 -0.052 43 1113 o-Hydroxyhippuric acid C9H9NO4 C9H10NO4 196.06043 100 9.16 196.06058 0.765 43 1113 o-Hydroxyhippuric acid [M+H-C2H5O2N]+ C7 H5 O2 121.028406 59.87 9.16 121.02852 0.942 43 1053 Galactonic acid C6H12O7 C6H13O7 197.06558 1.21 197.06573 0.761 44 1059 Thymine C5H6N2O2 C5H7N2O2 127.05021 5.51 127.05033 0.945 44 1099 DL-Leucinamide C6H14N2O C6H15N2O 131.11789 2.63 131.118 0.839 44 1099 DL-Leucinamide C6H14N2O C6H15N2O 131.11789 3.08 131.118 0.839 44 1078 Isonicotinic acid N-oxide C6H5NO3 C6H6NO3 140.03422 3.52 140.0343 0.571 44 1125 N-Isobutyrylglycine C6H11NO3 C6H12NO3 146.08117 6.36 146.08121 0.274 44 1091 3-Methoxysalicylic acid C8H8O4 C8H9O4 169.04954 34.98 9.82 169.04951 -0.177 44 1091 3-Methoxysalicylic acid [M+H-H2O]+ C8 H7 O3 151.038971 100 9.82 151.03888 -0.602 44 1055 Methylhippuric acid (Hippuric acid methyl ester) C10H11NO3 C10H12NO3 194.08117 9.39 194.08121 0.206 44 1130 4-Carboxyphenylglycine C9H9NO4 C9H10NO4 196.060434 100 1.35 196.06053 0.49 44 1130 4-Carboxyphenylglycine [M+H-NH3]+ C9 H7 O4 179.033885 74.08 1.35 179.03387 -0.084 44 1130 4-Carboxyphenylglycine [M+H-CH2O2]+ C8 H8 O2 N 150.054955 46.98 1.35 150.05492 -0.233 44 1052 Cinnamoylglycine C11H11NO3 C11H12NO3 206.08117 9.79 206.08124 0.34 44 1117 Propionylcarnitine C10H19NO4 C10H20NO4 218.13869 4.69 218.13892 1.054 44 1117 Propionylcarnitine C10H19NO4 C10H20NO4 218.13869 5.51 218.13892 1.054 44 1134 (R)-Butyryl carnitine C11H21NO4 C11H22NO4 232.15434 7.03 232.15438 0.172 44 1118 Octanoylcarnitine C15H29NO4 C15H30NO4 288.21694 10.18 288.21661 -1.145 44 1085 Progesterone C21H30O2 C21H31O2 315.23186 14.99 315.23181 -0.159 44 1087 N-Acetyl-D-sphingosine C20H39NO3 C20H40NO3 342.30027 100 16.37 342.30043 0.467 44 1087 N-Acetyl-D-sphingosine [M+H-H2O]+ C20 H36 O N 306.279141 13.89 16.37 306.27921 0.225 44 1087 N-Acetyl-D-sphingosine [M+H-C2H4O2]+ C18 H34 N 264.268577 63.92 16.37 264.26868 0.39 45 1084 Urethane (Ethyl carbamate) C3H7NO2 C3H8NO2 90.05496 100 5.04 90.05513 1.888 45 1084 Urethane (Ethyl carbamate) [M+H-C2H4]+ C H4 O2 N 62.0236549 94.99 5.04 62.02393 4.435 45 1135 L-Threonic acid- 1,4-lactone C4H6O4 C4H7O4 119.03389 1.29 119.03401 1.008 45 1135 L-Threonic acid- 1,4-lactone C4H6O4 C4H7O4 119.03389 1.61 119.03401 1.008 45 1144 2-Methylnicotinamide C7H8N2O C7H9N2O 137.07094 100 1.35 137.07097 0.219 45 1144 2-Methylnicotinamide [M+H-NH3]+ C7 H6 O N 120.04439 9.06 1.35 120.04449 0.833 45 1075 3-Hydroxypicolinamide C6H6N2O2 C6H7N2O2 139.05021 8.12 139.05008 -0.935 45 1076 6-Hydroxypyridine-2-carboxylic acid C6H5NO3 C6H6NO3 140.03422 5.42 140.03427 0.357 45 1095 S-ethyl-L-cysteine C5H11NO2S C5H12NO2S 150.05833 23.61 1.81 150.05835 0.133 45 1095 S-ethyl-L-cysteine [M+H-NH3]+ C5 H9 O2 S 133.031777 100 1.81 133.03181 0.248 45 1102 Guanine C5H5N5O C5H6N5O 152.05669 1.4 152.05653 -1.052 45 1111 N-Isovaleroylglycine C7H13NO3 C7H14NO3 160.09682 7.78 160.0967 -0.75 45 1127 3-succinoylpyridine C9H9NO3 C9H10NO3 180.06552 7.01 180.06538 -0.777 45 1126 3-Amino-3-(4-hydroxyphenyl)propanoic C9H11NO3 C9H12NO3 182.08117 2.26 1.22 182.08122 0.275 45 1126 3-Amino-3-(4-hydroxyphenyl)propanoic [M+H-NH3]+ C9 H9 O3 165.054621 100 1.22 165.05458 -0.248 45 1126 3-Amino-3-(4-hydroxyphenyl)propanoic [M+H-NH3-H2O]+ C9 H7 O2 147.044056 5.45 1.22 147.04405 -0.041 45 1133 (S)-Cotinine N-oxide C10H12N2O2 C10H13N2O2 193.09715 5.93 193.09723 0.414 45 1133 (S)-Cotinine N-oxide C10H12N2O2 C10H13N2O2 193.09715 6.16 193.09723 0.414 45 1133 (S)-Cotinine N-oxide C10H12N2O2 C10H13N2O2 193.09715 6.39 193.09723 0.414 45 1129 N-Acetyl-5-aminosalicylic acid C9H9NO4 C9H10NO4 196.060434 100 8.29 196.06039 -0.224 45 1129 N-Acetyl-5-aminosalicylic acid [M+H-H2O]+ C9 H8 O3 N 178.04987 19.73 8.29 178.04985 -0.112 45 1061 Leu-Pro C11H20N2O3 C11H21N2O3 229.15467 7.32 229.15465 -0.087 46 1083 Lactamide C3H7NO2 C3H8NO2 90.05496 1.32 90.05094 -44.639 46 1081 3-Methylpyridine (3-Picoline) C6H7N C6H8N 94.06513 1.28 94.06496 -1.807 46 1124 3-Hydroxy-2-methyl butanoic acid C5H10O3 C5H11O3 119.07027 9.38 119.07035 0.672 46 1058 2-Amino-N,N-diethylacetamide C6H14N2O C6H15N2O 131.11789 1.76 131.11803 1.068 46 1112 N-Methylnicotinamide C7H8N2O C7H9N2O 137.07094 4.75 137.07104 0.73 46 1077 2-Aminopyridine-3-carboxylic acid C6H6N2O2 C6 H7 O2 N2 139.05021 100 1.57 139.05026 0.36 46 1077 2-Aminopyridine-3-carboxylic acid [M+H-H2O]+ C6 H5 O N2 121.03964 22.55 1.57 121.03972 0.661 46 1077 2-Aminopyridine-3-carboxylic acid [M+H-CH2O2]+ C5 H5 N2 93.04472 30.43 1.57 93.04475 0.322 46 1067 2,4-Dihydroxybenzoic acid C7H6O4 C7H7O4 155.03389 8.61 155.03377 -0.774 46 1136 N-Tiglylglycine C7H11NO3 C7H12NO3 158.08118 7.59 158.08114 -0.253 46 1108 N-acetyl-DL-Valine C7H13NO3 C7H14NO3 160.09682 100 7.57 160.0967 -0.75 46 1108 N-acetyl-DL-Valine [M+H-H2O]+ C7 H12 O2 N 142.08626 34.95 7.57 142.08629 0.211 46 1108 N-acetyl-DL-Valine [M+H-CH2O2]+ C6 H12 O N 114.09134 37.74 7.57 114.09137 0.263 46 1092 Isodehydracetic acid C8H8O4 C8H9O4 169.04954 7.4 169.04952 -0.118 46 1119 Dimethyl 3-hydroxyglutarate C7H12O5 C7H13O5 177.07575 7.78 177.0757 -0.282 46 1132 N-Methyl-gamma-oxo-3-pyridinebutanamide C10H12N2O2 C10H13N2O2 193.09715 1.76 193.09735 1.036 46 1128 N-Acetyl-4-aminosalicylic acid C9H9NO4 C9H10NO4 196.05989 8.7 196.06048 3.009 46 1062 N-Acetyl-5-hydroxytryptamine (N-Acetyl-serotonine) C12H14N2O2 C12H15N2O2 219.11281 86.24 8.25 219.11289 0.365 46 1062 N-Acetyl-5-hydroxytryptamine (N-Acetyl-serotonine) [M+H-C2H5ON]+ C10 H10 O N 160.07569 100 8.25 160.07576 0.437 46 1060 Pro-Leu C11H20N2O3 C11H21N2O3 229.15467 6.95 229.15475 0.349 47 1139 3-Hydroxypentanoic acid C5H10O3 C5H11O3 119.07027 11.7 9.75 119.07032 0.42 47 1139 3-Hydroxypentanoic acid [M+H-H2O]+ C5 H9 O2 101.05971 100 9.75 101.05977 0.594 47 1114 Dihydrothymine C5H8N2O2 C5H9N2O2 129.06606 4.23 129.06601 -0.387 47 1114 Dihydrothymine C5H8N2O2 C5H9N2O2 129.06606 5.3 129.06601 -0.387 47 1148 5-Hydroxyindole C8H7NO C8H8NO 134.06004 8.66 134.06 -0.298 47 1071 5-Aminopyridine-3-carboxylic acid C6H6N2O2 C6H7N2O2 139.05021 1.34 139.05026 0.36 47 1068 Nicotinic acid N-oxide C6H5NO3 C6H6NO3 140.03422 1.91 140.03421 -0.071 47 1068 Nicotinic acid N-oxide C6H5NO3 C6H6NO3 140.03422 3.08 140.03421 -0.071 47 1110 Stachydrine C7H13NO2 C7H14NO2 144.10191 1.34 144.10171 -1.388 47 1094 6-Methoxysalicylic acid C8H8O4 C8H9O4 169.04954 51.74 10.62 169.0495 -0.237 47 1094 6-Methoxysalicylic acid [M+H-H2O]+ C8 H7 O3 151.03897 100 10.62 151.03888 -0.596 47 1086 Glycerol 3-phosphate C3H9O6P C3H10O6P 173.02096 1.26 173.02104 0.462 47 1141 Hexanoyl glycine C8H15NO3 C8H16NO3 174.11247 9.21 174.11241 -0.345 47 479 D-Glucosamine 6-sulfate C6H13NO8S C6H14NO8S 260.04346 49.82 1.2 260.0437 0.923 47 479 D-Glucosamine 6-sulfate [M+H-H2O]+ C6 H12 O7 N S 242.0329 100 1.2 242.03305 0.62 47 1121 N-Acetyl-L-carnosine C11H16N4O4 C11H17N4O4 269.12444 1.34 269.12457 0.483 47 1057 N4-Acetylcytidine C11H15N3O6 C11H16N3O6 286.10337 47.62 6.81 286.10327 -0.35 47 1057 N4-Acetylcytidine [M+H-C5H8O4]+ C6 H8 O2 N3 154.0611 100 6.81 154.06096 -0.909 47 1057 N4-Acetylcytidine [M+H-C7H10O5]+ C4 H6 O N3 112.05054 97.13 6.81 112.05063 0.803 48 1100 ?-Methylhistamine C6H11N3 C6H12N3 126.10258 100 0.98 126.10252 -0.476 48 1100 ?-Methylhistamine [M+H-NH3]+ C6 H9 N2 109.076025 44.78 0.98 109.0761 0.688 48 1073 4-Amino-nicotinic acid C6H6N2O2 C6H7N2O2 139.05021 100 1.35 139.05018 -0.216 48 1073 4-Amino-nicotinic acid [M+H-H2O]+ C6 H5 O N2 121.039639 14.6 1.35 121.03973 0.752 48 1070 Picolinic acid N-oxide C6H5NO3 C6H6NO3 140.03422 6.08 140.03423 0.071 48 1101 4-Methoxysalicylic acid C8H8O4 C8H9O4 169.04954 100 10.84 169.04959 0.296 48 1101 4-Methoxysalicylic acid [M+H-H2O]+ C8 H7 O3 151.038971 99.35 10.84 151.03896 -0.073 48 1109 Gly-Pro C7H12N2O3 C7H13N2O3 173.09207 1.33 173.09193 -0.809 48 728 N6-Acetyl-L-lysine C8H16N2O3 C8H17N2O3 189.12337 100 1.33 189.12343 0.317 48 728 N6-Acetyl-L-lysine M+H-C3H7O3N]+ C5 H10 N 84.0807759 15.87 1.33 84.08085 0.881 48 1138 beta-Pseudouridine C9H12N2O6 C9H13N2O6 245.07681 100 1.5 245.0768 -0.041 48 1138 beta-Pseudouridine [M+H-2(H2O)]+ C9 H9 O4 N2 209.055683 66.78 1.5 209.05588 0.942 48 1138 beta-Pseudouridine [M+H-3(H2O)]+ C9 H7 O3 N2 191.045119 13.29 1.5 191.0453 0.947 48 1122 Phenylacetyl-L-glutamine C13H16N2O4 C13H17N2O4 265.11827 8.27 265.11844 0.641 48 1115 2-O-Methylinosine C11H14N4O5 C11H15N4O5 283.1037 6.63 283.10367 -0.106 48 1120 2'-O-Methylguanosine C11H14N5O5 C11H15N5O5 298.1146 40.17 6.63 298.11452 -0.268 48 1120 2'-O-Methylguanosine [M+H-C6H10O4]+ C5 H6 O N5 152.056686 100 6.63 152.05659 -0.631 49 1089 Gly-Gly C4H8N2O3 C4H9N2O3 133.06077 1.15 133.06055 -1.653 49 1006 3-Aminopyridine-4-carboxylic acid C6H6N2O2 C6H7N2O2 139.050207 1.36 139.05012 -0.626 49 1098 Isovanillic acid C8H8O4 C8H9O4 169.04954 8.59 169.04952 -0.118 49 1147 Indoxyl acetate C10H9NO2 C10H10NO2 176.07061 8.76 176.07053 -0.454 49 1147 Indoxyl acetate C10H9NO2 C10H10NO2 176.07061 11.86 176.07053 -0.454 49 1054 Phenylacetylglycine (Phenylacetylamino-acetic acid) C10H11NO3 C10H12NO3 194.08117 8.76 194.0812 0.155 49 1107 N-acetyl-DL-tryptophan C13H16N2O3 C13H15N2O3 247.10772 100 9.48 247.10776 0.162 49 1107 N-acetyl-DL-tryptophan [M+H-H2O]+ C13 H13 O2 N2 229.097154 15.16 9.48 229.09729 0.594 49 1107 N-acetyl-DL-tryptophan [M+H-C2H2O]+ C11 H13 O2 N2 205.097154 7.1 9.48 205.09711 -0.215 49 1107 N-acetyl-DL-tryptophan [M+H-CH2O2]+ C12 H13 O N2 201.10224 39.79 9.48 201.10231 0.348 49 1107 N-acetyl-DL-tryptophan [M+H-C2H2O-NH3]+ C11 H10 O2 N 188.070605 39.39 9.48 188.07062 0.08 49 1107 N-acetyl-DL-tryptophan [M+H-C3H4O3]+ C10 H11 N2 159.091675 33.7 9.48 159.09166 -0.094 49 1107 N-acetyl-DL-tryptophan [M+H-C4H7O3N]+ C9 H8 N 130.065126 21.36 9.48 130.0652 0.569 49 1104 3-b-Hydroxyandrost-5-en-17-one (Dehydroepiandrosterone) C19H28O2 C19H29O2 289.21621 0.98 13.17 289.21641 0.692 49 1104 3-b-Hydroxyandrost-5-en-17-one (Dehydroepiandrosterone) [M+H-H2O]+ C19 H27 O 271.205642 100 13.17 271.20584 0.73 49 1104 3-b-Hydroxyandrost-5-en-17-one (Dehydroepiandrosterone) [M+H-2(H2O)]+ C19 H25 253.195077 25.16 13.17 253.19536 1.118 49 1056 Decanoylcarnitine C17H33NO4 C17H34NO4 316.24824 11.22 316.24774 -1.581 49 1105 3?-Hydroxy-5?-pregnan-20-one C21H34O2 C21H35O2 319.26316 2.32 15.22 319.26346 0.94 49 1105 3?-Hydroxy-5?-pregnan-20-one [M+H-H2O]+ C21 H33 O 301.252592 100 15.22 301.25256 -0.106 49 1105 3?-Hydroxy-5?-pregnan-20-one [M+H-2(H2O)]+ C21 H31 283.242028 23.63 15.22 283.24203 0.007 49 1116 Stercobilin C33H46N4O6 C33H47N4O6 595.34902 10.08 595.34955 0.89 50 436 Benzene C6H6 C6H7 79.05423 1.31 79.05425 0.253 50 436 Benzene C6H6 C6H7 79.05423 6.91 79.05425 0.253 50 436 Benzene C6H6 C6H7 79.05423 15.61 79.05425 0.253 50 368 2,3-Butanedione C4H6O2 C4H7O2 87.04406 11.97 87.04422 1.838 50 363 1-Methylhydantoin C4H6N2O2 C4H7N2O2 115.05021 2.14 115.05033 1.043 50 363 1-Methylhydantoin C4H6N2O2 C4H7N2O2 115.05021 3.52 115.05033 1.043 50 363 1-Methylhydantoin C4H6N2O2 C4H7N2O2 115.05021 6.55 115.05033 1.043 50 380 2-Heptanone C7H14O C7H15O 115.11175 12.56 115.11182 0.608 50 402 5-Aminoimidazole-4-carboxamide C4H6N4O C4H7N4O 127.06144 100 1.31 127.06135 -0.708 50 402 5-Aminoimidazole-4-carboxamide [M+H-NH3]+ C4 H4 O N3 110.03489 72.79 1.31 110.03486 -0.273 50 394 3-Methylindole C9H9N C9H10N 132.08078 13.02 132.08076 -0.151 50 375 2-Chlorobenzoic acid C7H4ClO2 C7H5ClO2 157.00509 10.41 157.00503 -0.382 50 392 3-Indoleacetonitrile C10H8N2 C10H9N2 157.07603 11.52 157.07591 -0.764 50 397 4-Hydroxycoumarin C9H6O3 C9H7O3 163.03897 10.13 163.03881 -0.981 50 365 1-Phenyldodecane C18H30 C18H31 247.24203 15.61 247.24205 0.081 50 373 Calcidiol (25-Hydroxycholecalciferol) C27H44O2 C27H45O2 401.34141 2.97 17.84 401.34216 1.869 50 373 Calcidiol (25-Hydroxycholecalciferol) [M+H-H2O]+ C27 H43 O 383.33084 100 17.84 383.33109 0.652 50 373 Calcidiol (25-Hydroxycholecalciferol) [M+H-2(H2O)]+ C27 H41 365.32028 66.15 17.84 365.32056 0.766 51 425 Allantoic acid C4H8N4O4 C4H9N4O4 177.06183 1.22 177.0618 -0.169 51 414 Acetylsalicylic acid C9H8O4 C9H9O4 181.04954 1.39 181.04945 -0.497 51 405 5-Methoxytryptamine C11H14N2O C11H15N2O 191.11789 20.16 7.82 191.11795 0.314 51 405 5-Methoxytryptamine [M+H-NH3]+ C11 H12 O N 174.09134 100 7.82 174.09126 -0.46 51 409 7,8-Dihydro-L-biopterin C9H13N5O3 C9H14N5O3 240.10912 2.12 240.1093 0.75 51 409 7,8-Dihydro-L-biopterin C9H13N5O3 C9H14N5O3 240.10912 5.24 240.10935 0.958 51 424 all trans-Retinal C20H28O C20H29O 285.2213 18.4 285.22125 -0.175 51 393 3-Iodo-L-tyrosine C9H12INO3 C9H11INO3 307.97782 100 7.35 307.97763 -0.617 51 393 3-Iodo-L-tyrosine [M+H-CH2O2]+ C8 H9 O N I 261.97233 3.11 7.35 261.97226 -0.267 51 377 2'-Deoxycytidine 5'-monophosphate C9H14N3O7P C9H15N3O7P 308.06421 1.31 308.0642 -0.032 51 403 5?-Pregnane-3,20-dione C21H32O2 C21H33O2 317.24751 100 15.96 317.24734 -0.536 51 403 5?-Pregnane-3,20-dione [M+H-H2O]+ C21 H31 O 299.23694 2.72 15.96 299.23688 -0.201 51 455 Coenzyme Q2 C19H26O4 C19H27O4 319.19039 16.85 319.19031 -0.251 51 423 Aldosterone C21H28O5 C21H29O5 361.20095 57.97 10.27 361.20068 -0.748 51 423 Aldosterone [M+H-H2O]+ C21 H27 O4 343.19039 100 10.27 343.19025 -0.408 51 423 Aldosterone [M+H-2(H2O)]+ C21 H25 O3 325.17982 7.89 10.27 325.17978 -0.123 51 389 3,5-Diiodo-L-tyrosine C9H10NO2I2 C9H10NO3I2 433.87446 100 8.3 433.87473 0.622 51 389 3,5-Diiodo-L-tyrosine [M+H-2(H2O)]+ C8 H8 O N I2 387.86898 17.17 8.3 387.86935 0.954 52 451 Citraconic acid C5H6O4 C5H7O4 131.03389 8.79 5.75 131.03394 0.382 52 451 Citraconic acid [M+H-H2O]+ C5 H5 O3 113.02332 61.04 5.75 113.02346 1.239 52 451 Citraconic acid [M+H-CO2]+ C4 H7 O2 87.04406 100 5.75 87.0441 0.46 52 437 Benzocaine C9H11NO2 C9H12NO2 166.08626 100 10.98 166.08618 -0.482 52 437 Benzocaine [M+H-C2H4]+ C7 H8 O2 N 138.05496 28.45 10.98 138.05495 -0.072 52 431 Apigenin (flavone) C15H10O5 C15H11O5 271.0601 11.33 271.06036 0.959 52 443 Carnosol C20H26O4 C20H27O4 331.19039 100 14.57 331.18991 -1.449 52 443 Carnosol [M+H-CH2O2]+ C19 H25 O2 285.18491 31.53 14.57 285.18463 -0.982 52 406 5Beta-Pregnane-3a,17a ,11b,21-triol-20-one / Tetrahydrodeoxycortisol C21H34O4 C21H35O4 351.25299 6.74 12.8 351.25308 0.256 52 406 5Beta-Pregnane-3a,17a ,11b,21-triol-20-one / Tetrahydrodeoxycortisol [M+H-H2O]+ C21 H33 O3 333.24242 15.12 12.8 333.2424 -0.06 52 406 5Beta-Pregnane-3a,17a ,11b,21-triol-20-one / Tetrahydrodeoxycortisol [M+H-2(H2O)]+ C21 H31 O2 315.23186 100 12.8 315.23166 -0.634 52 406 5Beta-Pregnane-3a,17a ,11b,21-triol-20-one / Tetrahydrodeoxycortisol [M+H-3(H2O)]+ C21 H29 O 297.22129 73.46 12.8 297.22122 -0.236 52 406 5Beta-Pregnane-3a,17a ,11b,21-triol-20-one / Tetrahydrodeoxycortisol [M+H-4(H2O)]+ C21 H27 279.21073 7.57 12.8 279.21066 -0.251 52 440 Biocytin C16H27N4O4S C16H28N4O4S 373.19041 7.22 373.19043 0.054 52 411 7-Dehydrocholesterol C27H44O C27H45O 385.3465 20.66 385.34665 0.389 52 416 ?-D(+)Mannose 1-phosphate [M+Na]+ C6 H13 O9 Na P 283.01894 1.19 283.01895 0.035 53 462 Cyclohexanone C6H10O C6H11O 99.08044 9.2 99.08045 0.101 53 467 D-(+)-Gluconic acid D-lactone (Gluconolactone) C6H10O6 C6H11O6 179.05502 87.72 1.2 179.0551 0.447 53 467 D-(+)-Gluconic acid D-lactone (Gluconolactone) [M+H-CH2O2]+ C5 H9 O4 133.04954 100 1.2 133.04971 1.278 53 478 D-Galacturonic acid [M+Na]+ C6 H10 O7 Na 217.03187 1.15 217.03183 -0.184 53 384 2'-O-Methyladenosine C11H15N5O4 C11H16N5O4 282.11968 6.46 282.11926 -1.489 53 466 D-(-)-Salicin [M+Na]+ C13 H18 O7 Na 309.09447 7.34 309.09424 -0.744 53 383 2-Methoxyestrone C19H24O3 C19H25O3 301.17982 13.43 301.17953 -0.963 53 474 D-erythro-Dihydrosphingosine (Sphinganine) C18H39NO2 C18H40NO2 302.30536 100 12.83 302.30499 -1.224 53 474 D-erythro-Dihydrosphingosine (Sphinganine) [M+H-H2O]+ C18 H38 O N 284.29479 18.98 12.83 284.29465 -0.492 53 469 D-(+)-Trehalose [M+Na]+ C12 H22 O11 Na 365.10543 1.2 365.10577 0.931 53 460 Curcumin C21H20O6 C21H21O6 369.13327 13.5 369.13339 0.325 53 463 Cytidine 5'-diphosphocholine C14H26N4O11P2 C14H27N4O11P2 489.11461 1.29 489.11597 2.781 54 527 Hydrocinnamic acid C9H10O2 C9H11O2 151.07536 9.12 151.07538 0.132 54 504 Eugenol (pdt cosmetique) C10H12O2 C10H13O2 165.09101 16.1 165.09102 0.061 54 511 Gallic acid C7H6O5 C7H7O5 171.0288 6.66 171.02879 -0.058 54 522 Guaiacol glyceryl ether C10H14O4 C10H15O4 199.09649 100 9.12 199.09663 0.703 54 522 Guaiacol glyceryl ether [M+H-H2O]+ C10 H13 O3 181.08592 12.08 9.12 181.08595 0.166 54 522 Guaiacol glyceryl ether [M+H-2(H2O)]+ C10 H11 O2 163.07536 59.7 9.12 163.07539 0.184 54 522 Guaiacol glyceryl ether [M+H-C3H6O2]+ C7 H9 O2 125.05971 44.111 9.12 125.05981 0.8 54 507 Flavone C15H10O2 C15H11O2 223.07535 13.32 223.07544 0.403 54 497 D-Xylulose 5-phosphate C5H11O8P C5H12O8P 231.02643 1.19 231.0265 0.303 54 499 Equol (phytoestrogen) C15H14O3 C15H15O3 243.10157 11.49 243.10184 1.111 54 508 Formononetin (phytoestrogen) C16H12O4 C16H13O4 269.08084 12.1 269.08099 0.557 54 513 Genistein (isoflavone) C15H10O5 C15H11O5 271.0601 11.41 271.06027 0.627 54 498 Elaidic acid C18H34O2 C18H35O2 283.26316 13.7 283.263 -0.565 54 518 Glycitein (isoflavone) C16H12O5 C16H13O5 285.07575 10.69 285.07568 -0.246 54 496 D-Sphingosine C18H37NO2 C18H38NO2 300.28971 51.09 12.86 300.28946 -0.833 54 496 D-Sphingosine [M+H-H2O]+ C18 H36 O N 282.27914 100 12.86 282.27899 -0.531 54 496 D-Sphingosine [M+H-2(H2O)]+ C18 H34 N 264.26858 2.66 12.86 264.26865 0.265 54 496 D-Sphingosine C18H37NO2 C18H38NO2 300.28971 51.09 17.16 300.28967 -0.133 54 496 D-Sphingosine [M+H-H2O]+ C18 H36 O N 282.27914 100 17.16 282.27899 -0.531 54 496 D-Sphingosine [M+H-2(H2O)]+ C18 H34 N 264.26858 2.66 17.16 264.26865 0.265 55 529 Indole C8H7N C8H8N 118.06513 11.97 118.06519 0.508 55 532 Isoeugenol (Pdt cosmetique) C10H12O2 C10H13O2 165.09101 16.1 165.09105 0.242 55 546 L-Cysteic acid C3H9NO5S C3H8NO5S 170.01177 100 1.2 170.01183 0.353 55 546 L-Cysteic acid [M+H-CH2O2]+ C2 H6 O3 N S 124.00629 18.45 1.2 124.00636 0.564 55 545 L-Canavanine C5H14N4O3 C5H13N4O3 177.09822 100 1.11 177.09821 -0.056 55 545 L-Canavanine [M+H-NH3]+ C5 H10 O3 N3 160.07167 18.8 1.11 160.07178 0.687 55 539 Isoxanthopterin C6H5N5O2 C6H6N5O2 180.0516 5.62 180.05164 0.222 55 544 L-Anserine C10H16N4O3 C10H17N4O3 241.12952 1.09 241.12955 0.124 55 553 Luteolin C15H10O6 C15H11O6 287.05502 10.65 287.05487 -0.523 55 530 Inosine 5'-monophosphate C10H13N4O8P C10H14N4O8P 349.05438 1.75 349.05453 0.43 56 596 p-Benzoquinone C6H4O2 C6H5O2 109.02841 1.3 109.0286 1.743 56 587 O,O-Diethyl thiophosphate C4H11O3PS C4H12O3PS 171.02393 6.95 171.0239 -0.175 56 561 Menadione C11H8O2 C11H9O2 173.05971 11.5 173.0596 -0.636 56 565 Muramic acid C9H17NO7 C9H18NO7 252.10778 100 1.33 252.10793 0.595 56 565 Muramic acid [M+H-H2O]+ C9 H16 O6 N 234.09721 32.8 1.33 234.09744 0.982 56 565 Muramic acid [M+H-2(H2O)]+ C9 H14 O5 N 216.08665 11.86 1.33 216.08687 1.018 56 570 N-Acetyl-Asp-Glu C11H16N2O8 C11H17N2O8 305.09795 3.01 305.09811 0.524 56 570 N-Acetyl-Asp-Glu C11H16N2O8 C11H17N2O8 305.09795 5.05 305.09811 0.524 56 580 N-Glycolylneuraminic acid C11H19NO10 C11H20NO10 326.10818 37.09 1.24 326.10834 0.491 56 580 N-Glycolylneuraminic acid [M+H-H2O]+ C11 H18 O9 N 308.09761 32.39 1.24 308.09763 0.065 56 580 N-Glycolylneuraminic acid [M+H-2(H2O)]+ C11 H16 O8 N 290.08704 100 1.24 290.08707 0.103 56 578 Aspartylglycosamine (N-As ) C12H21N3O8 C12H22N3O8 336.14014 1.21 336.14014 0 56 605 Prostaglandin A1 C20H32O4 C20H33O4 337.23734 13.13 337.23717 -0.504 56 569 N-Acetyl-a-D-glucosamine 1-phosphate C8 H16 O9 N Na P 324.04549 1.21 324.04578 0.895 57 613 Purine C5H4N4 C5H5N4 121.05088 2.79 121.05102 1.157 57 601 Phosphonoacetic acid C2H5O5P C2H6O5P 140.99474 100 1.3 140.99481 0.496 57 601 Phosphonoacetic acid [M+H-H2O]+ C2 H4 O4 P 122.98417 90.55 1.3 122.9843 1.057 57 615 Quinaldic acid C10H7NO2 C10H8NO2 174.05496 100 7.87 174.05492 -0.23 57 615 Quinaldic acid [M+HCO]+ C9 H8 O N 146.06004 64.6 7.87 146.06007 0.205 57 615 Quinaldic acid [M+H-CH2O2]+ C9 H6 N 128.04948 47.23 7.87 128.04961 1.015 57 603 Piceatannol C14H12O4 C14H13O4 245.08084 9.61 245.08095 0.449 57 640 trans-Vaccenic acid C18H34O2 C18H35O2 283.26316 13.7 283.26279 -1.306 57 524 Hesperetin (Flavonoid) C16H14O6 C16H15O6 303.08632 11.56 303.08603 -0.957 57 619 Seleno-DL-cystine C6H12N2O4Se2 C6H13N2O4Se2 336.92003 1.12 336.92001 -0.059 58 666 (+)-(S)-Carvone C10H14O C10H15O 151.11175 100 13.01 151.1118 0.331 58 666 (+)-(S)-Carvone [M+H-C3H6]+ C7 H9 O 109.06479 73.22 13.01 109.06481 0.183 58 617 Resveratrol C14H12O3 C14H13O3 229.08592 14.63 229.0858 -0.524 58 614 Pyridoxamine-5'-phosphate C8H12N2O5P C8H13N2O5P 249.06349 100 1.18 249.06363 0.562 58 614 Pyridoxamine-5'-phosphate [M+H-NH3]+ C8 H11 O5 N P 232.03694 20.65 1.18 232.03703 0.388 58 634 Thymidine 3':5'-cyclic monophosphate C10H13N2O7P C10H14N2O7P 305.05332 6.73 305.05319 -0.426 58 607 Prostaglandin B1 C20H32O4 C20H33O4 337.23734 100 13.13 337.23727 -0.208 58 607 Prostaglandin B1 [M+H-H2O]+ C20 H31 O3 319.22677 88.37 13.13 319.22653 -0.752 58 607 Prostaglandin B1 [M+H-2(H2O)]+ C20 H29 O2 301.21621 35.35 13.13 301.21613 -0.266 58 627 Sphingosine 1-phosphate C18H38NO5P C18H39NO5P 380.25604 100 13.58 380.25595 -0.237 58 627 Sphingosine 1-phosphate [M+H-H5O5P]+ C18 H34 N 264.26858 73.93 13.58 264.26874 0.605 58 763 Folinic acid C20H23N7O7 C20H24N7O7 474.17318 65.48 7.53 474.17352 0.717 58 763 Folinic acid [M+H-C5H9O4N]+ C15 H15 O3 N6 327.12001 100 7.53 327.11984 -0.52 58 763 Folinic acid [M+H-C5H9O4N-CO]+ C14 H15 O2 N6 299.1251 18.3 7.53 299.12503 -0.234 59 753 Tiglic acid C5H8O2 C5H9O2 101.05971 9.78 101.05977 0.594 59 753 Tiglic acid C5H8O2 C5H9O2 101.05971 10.72 101.05977 0.594 59 753 Tiglic acid C5H8O2 C5H9O2 101.05971 11.59 101.05977 0.594 59 668 19-Nortestosterone C18H26O2 C18H27O2 275.20056 12.34 275.20065 0.327 59 664 9-cis-Retinal C20H28O C20H29O 285.2213 18.39 285.22141 0.386 59 654 Phytosphingosine C18H39NO3 C18H10NO3 318.30027 12.42 318.30032 0.157 59 655 5a-Pregnan-3a-ol-20-one C21H34O2 C21H35O2 319.26316 12.55 15.72 319.26312 -0.125 59 655 5a-Pregnan-3a-ol-20-one [M+H-H2O]+ C21 H33 O 301.25259 100 15.72 301.25238 -0.697 59 655 5a-Pregnan-3a-ol-20-one [M+H-2(H2O)]+ C21 H31 283.24203 38.18 15.72 283.24197 -0.212 59 653 5-Aminoimidazole-4-carboxamide-1-Beta-D-ribofuranosyl 5'-monophosphate C9H15N4O8P C9H16N4O8P 339.07003 1.3 339.07007 0.118 59 718 Levofloxacin (ATB) C18H20FN3O4 C18H21FN3O4 362.15106 100 8.15 362.15097 -0.249 59 718 Levofloxacin (ATB) [M+H-CO2]+ C17 H21 O2 N3 F 318.16119 32.5 8.15 318.16119 0 59 747 Thyrotropin releasing hormone C16H22N6O4 C16H23N6O4 363.17753 1.78 363.17743 -0.275 59 747 Thyrotropin releasing hormone C16H22N6O4 C16H23N6O4 363.17753 5.58 363.177 -1.459 60 696 Cysteamine C2H7NS C2H8NS 78.0372 1.03 78.03731 1.41 60 696 Cysteamine C2H7NS C2H8NS 78.0372 8.75 78.03731 1.41 60 695 Cuminaldehyde C10H12O C10H13O 149.09609 13.83 149.09603 -0.402 60 685 a-Pinene oxide C10H16O C10H17O 153.1274 100 10.71 153.1274 0 60 685 a-Pinene oxide [M+H-H2O]+ C10 H15 135.11683 29.8 10.71 135.11681 -0.148 60 685 a-Pinene oxide C10H16O C10H17O 153.1274 100 13.47 153.1274 0 60 685 a-Pinene oxide [M+H-H2O]+ C10 H15 135.11683 29.8 13.47 135.11681 -0.148 60 699 Debrisoquine C10H13N3 C10H14N3 176.11823 8.18 176.11798 -1.42 60 708 Glycyl-L-leucine C8H16N2O3 C8H17N2O3 189.12337 100 6.77 189.12329 -0.423 60 708 Glycyl-L-leucine [M+H-H2O]+ C8 H15 O2 N2 171.1128 5.16 6.77 171.11282 0.117 60 708 Glycyl-L-leucine [M+H-CH2O2]+ C7 H15 O N2 143.11789 13.19 6.77 143.1179 0.07 60 701 D-Glucosamine 6-phosphate C6H14NO8P C6H15NO8P 260.05298 100 1.17 260.05307 0.346 60 701 D-Glucosamine 6-phosphate [M+H-H2O]+ C6 H13 O7 N P 242.04241 49.66 1.17 242.04253 0.496 60 701 D-Glucosamine 6-phosphate [M+H-2(H2O)]+ C6 H11 O6 N P 224.03185 38.54 1.17 224.03198 0.58 60 701 D-Glucosamine 6-phosphate [M+H-3(H2O)]+ C6 H9 O5 N P 206.02129 64.3 1.17 206.02142 0.631 60 680 6Beta-Hydroxytestosterone C19H28O3 C19H29O3 305.21112 100 10.41 305.21097 -0.491 60 680 6Beta-Hydroxytestosterone [M+H-H2O]+ C19 H27 O2 287.20056 6.99 10.41 287.20065 0.313 60 680 6Beta-Hydroxytestosterone [M+H-2(H2O)]+ C19 H25 O 269.18999 4.57 10.41 269.19006 0.26 60 680 6Beta-Hydroxytestosterone [M+H-3(H2O)]+ C19 H23 251.17943 0.76 10.41 251.17958 0.597 60 690 Capsaicin C18H27NO3 C18H28NO3 306.20637 13.47 306.20608 -0.947 60 706 Finasteride (mdt) C23H38N2O2 C23H37N2O2 373.28496 100 12.87 373.28459 -0.991 60 706 Finasteride (mdt) [M+H-C4H8]+ C19 H29 O2 N2 317.22235 6.67 12.87 317.22235 0 60 698 D-(+)-Cellobiose [M+Na]+ C12 H22 O11 Na 365.10543 1.31 365.10629 2.355 61 724 Methyl acetoacetate C5H8O3 C5H9O3 117.05462 7.01 117.05474 1.025 61 719 L-Histidinol C6H11N3O C6H12N3O 142.09749 100 1.03 142.09735 -0.985 61 719 L-Histidinol [M+H-H2O]+ C6 H10 N3 124.08692 23.2 1.03 124.087 0.645 61 717 L-Cysteine S-sulfate C3H7NO5S2 C3H8NO5S2 201.98384 1.3 201.984 0.792 61 712 Indole-3-butyric acid C12H13NO2 C12H14NO2 204.10191 100 11.47 204.10184 -0.343 61 712 Indole-3-butyric acid [M+H-H2O]+ C12 H12 O N 186.09134 57.73 11.47 186.09134 0 61 723 Melatonin C13H16N2O2 C13H17N2O2 233.12846 100 9.91 233.12845 -0.043 61 723 Melatonin [M+H-C2H5ON]+ C11 H12 O N 174.09134 87.13 9.91 174.09131 -0.172 61 716 L-a-Glycerophosphorylcholine C8H20NO6P C8H21NO6P 258.1101 100 1.22 258.11029 0.736 61 716 L-a-Glycerophosphorylcholine [M+H-C3H6O2]+ C5 H15 O4 N P 184.07332 35.05 1.22 184.07346 0.761 61 722 Medroxyprogesterone C22H32O3 C22H33O3 345.24242 14.16 345.24224 -0.521 61 729 N-Acetyl-D-lactosamine C14H25NO11 C14H26NO11 384.15004 100 1.36 384.15061 1.484 61 729 N-Acetyl-D-lactosamine [M+H-H2O]+ C14 H24 O10 N 366.13947 55.88 1.36 366.14008 1.666 62 758 2-Furoic acid C5H4O3 C5H5O3 113.02332 7.25 113.02338 0.531 62 773 6,7-Dihydroxy-4-methylcoumarin C10H8O4 C10H9O4 193.04954 8.98 193.04967 0.673 62 751 D-(+)-Neopterin C9H11N5O4 C9H12N5O4 254.08838 1.3 254.08861 0.905 62 745 Tetradecanedioic acid C14H26O4 C14H27O4 259.19039 39.46 13.16 259.19046 0.27 62 745 Tetradecanedioic acid [M+H-H2O]+ C14 H25 O3 241.17982 100 13.16 241.17979 -0.124 62 764 7?-Hydroxytestosterone C19H28O3 C19H29O3 305.21112 100 10.25 305.21091 -0.688 62 764 7?-Hydroxytestosterone [M+H-H2O]+ C19 H27 O2 287.20056 4.45 10.25 287.20071 0.522 62 764 7?-Hydroxytestosterone [M+H-2(H2O)]+ C19 H25 O 269.18999 2.69 10.25 269.19012 0.483 62 749 Warfarin C19H16O4 C19H17O4 309.11214 100 13.23 309.112 -0.453 62 749 Warfarin [M+H-C3H6O]+ C16 H11 O3 251.07027 9.47 13.23 251.07045 0.717 62 746 Thymidine 5'-monophosphate C10H15N2O8P C10H16N2O8P 323.06388 5.66 323.0639 0.062 62 743 Stanozolol (anabolisant) C21H32N2O C21H33N2O 329.25874 12.15 329.25858 -0.486 62 608 Prostaglandin B2 C20H30O4 C20H31O4 335.22169 60.98 13.02 335.22145 -0.716 62 608 Prostaglandin B2 [M+H-H2O]+ C20 H29 O3 317.21112 100 13.02 317.21103 -0.284 62 608 Prostaglandin B2 [M+H-2(H2O)]+ C20 H27 O2 299.20056 11.83 13.02 299.20047 -0.301 62 741 Riboflavin 5'-monophosphate C17H21N4O9P C17H22N4O9P 457.11189 8.09 457.11224 0.766 62 752 Psychosine C24H47NO7 C24H48NO7 462.34253 12.04 462.34238 -0.324 62 759 ?-Lactose [M+Na]+ C12 H22 O11 Na 365.10543 1.15 365.10602 1.616 63 774 3-Ethylphenol C8H10O C8H11O 123.08044 10.82 123.08051 0.569 63 774 3-Ethylphenol C8H10O C8H11O 123.08044 11.88 123.08051 0.569 63 767 4-Methylumbelliferone C10H8O3 C10H9O3 177.05462 10.09 177.05457 -0.282 63 767 4-Methylumbelliferone C10H8O3 C10H9O3 177.05462 13.23 177.05457 -0.282 63 783 4-Phenoxybutyric acid C10H11O3 C10H12O3 181.08592 8.21 11.41 181.0858 -0.663 63 783 4-Phenoxybutyric acid [M+H-H2O]+ C10 H11 O2 163.07536 100 11.41 163.0753 -0.368 63 772 5,7-Dihydroxy-4-methylcoumarin C10H8O4 C10H9O4 193.04954 9.67 193.04953 -0.052 63 787 Dodecanedioic acid C12H22O4 C12H23O4 231.15909 28.84 11.9 231.15916 0.303 63 787 Dodecanedioic acid [M+H-H2O]+ C12 H21 O3 213.14852 100 11.9 213.14854 0.094 63 787 Dodecanedioic acid [M+H-2(H2O)]+ C12 H19 O2 195.13796 3.58 11.9 195.13802 0.307 63 789 L-Ascorbic acid 2-sulfate C6H8O9S C6H9O9S 256.99618 1.33 256.9964 0.856 63 765 Aflatoxin B1 C17H12O6 C17H13O6 313.07067 11.35 313.07091 0.767 63 785 4-Methylumbelliferyl a-D-glucopyranoside C16H18O8 C16H19O8 339.10745 8.32 339.10752 0.206 63 609 Prostaglandin E1 C20H34O5 C20H35O5 355.2479 17.61 355.2475 -1.126 63 778 Deoxycorticosterone 21-glucoside C27H40O8 C27H41O8 493.2796 62.88 10.82 493.28007 0.953 63 778 Deoxycorticosterone 21-glucoside [M+H-C6H10O5]+ C21 H31 O3 331.22677 100 10.82 331.22678 0.03 64 803 D-a-Hydroxyglutaric acid (ou D-2-Hydroxyglutaric acid) C5H8O5 C5H9O5 149.04445 3.14 1.84 149.04435 -0.671 64 803 D-a-Hydroxyglutaric acid (ou D-2-Hydroxyglutaric acid) [M+H-H2O]+ C5 H7 O4 131.03389 100 1.84 131.03395 0.458 64 793 3-(2-Hydroxyethyl)indole C10H11NO C10H12NO 162.09134 73.06 10.22 162.09122 -0.74 64 793 3-(2-Hydroxyethyl)indole [M+H-H2O]+ C10 H10 N 144.08078 100 10.22 144.08066 -0.833 64 805 Indole-3-pyruvic acid C11H9NO3 C11H10NO3 204.06552 9.5 204.06557 0.245 64 794 (+-)-Jasmonic acid (pomme) C12H18O3 C12H19O3 211.13287 100 11.42 211.13297 0.474 64 794 (+-)-Jasmonic acid (pomme) [M+H-H2O]+ C12 H17 O2 193.12231 26.12 11.42 193.12236 0.259 64 797 1, 3, 5(10),16-Estratetraen-3-ol C18H22O C18H23O 255.17435 16.27 255.17447 0.47 64 797 1, 3, 5(10),16-Estratetraen-3-ol C18H22O C18H23O 255.17435 16.48 255.17447 0.47 64 812 Dextrorphan C17H23NO C17H24NO 258.18524 8.64 258.1853 0.232 64 791 (+-)-Propranolol C16H21NO2 C16H22NO2 260.16451 9.75 260.16457 0.231 64 795 2-cis,4-trans-Abscisic acid (compose alimentaire) C15H20O4 C15H21O4 265.14344 9.87 10.54 265.1434 -0.151 64 795 2-cis,4-trans-Abscisic acid (compose alimentaire) [M+H-H2O]+ C15 H19 O3 247.13287 100 10.54 247.13287 0 64 795 2-cis,4-trans-Abscisic acid (compose alimentaire) [M+H-2(H2O)]+ C15 H17 O2 229.12231 36.84 10.54 229.12242 0.48 64 795 2-cis,4-trans-Abscisic acid (compose alimentaire)[M+H-H2O-CH2O2]+ C14 H17 O 201.12739 15.19 10.54 201.12752 0.646 64 795 2-cis,4-trans-Abscisic acid (compose alimentaire) [M+H-C2H6O3]+ C13 H15 O 187.11174 16.75 10.54 187.11179 0.267 64 795 2-cis,4-trans-Abscisic acid (compose alimentaire) [M+H-2(CH2O2)]+ C13 H17 173.13248 8.36 10.54 173.13248 0 64 795 2-cis,4-trans-Abscisic acid (compose alimentaire) C15H20O4 C15H21O4 265.14344 10.25 265.1434 -0.151 64 792 Phloretin C15H14O5 C15H15O5 275.0914 11.26 275.09189 1.781 64 810 L-Saccharopine C11H20N2O6 C11H21N2O6 277.13942 1.19 277.13956 0.505 64 809 Indole-3-acetyl-L-aspartic acid C14H14N2O5 C14H15N2O5 291.09755 8.96 291.09734 -0.721 64 796 Quercetin C15H10O7 C15H11O7 303.04993 10.72 303.04983 -0.33 64 378 2'-Deoxyinosine 5'-monophosphate C10H13N4O7P C10H14N4O7P 333.05947 5.53 333.06006 1.771 64 807 Gibberellin A4 C19H24O5 C19H25O5 333.16965 0.83 12.1 333.16956 -0.27 64 807 Gibberellin A4 [M+H-H2O]+ C19 H23 O4 315.15909 72.43 12.1 315.15906 -0.095 64 807 Gibberellin A4 [M+H-CH2O2]+ C18 H23 O3 287.16417 49.12 12.1 287.16422 0.174 64 807 Gibberellin A4 [M+H-H2O-CH2O2]+ C18 H21 O2 269.15361 100 12.1 269.15356 -0.186 64 807 Gibberellin A4 [M+H-2(CH2O2)]+ C17 H21 O 241.15869 26.52 12.1 241.15875 0.249 64 806 trans-Zeatin glucoside (compose des patates) C16H23N5O6 C16H24N5O6 382.17211 6.67 382.17206 -0.131 65 891 Gamma butyrolactone C4H6O2 C4H7O2 87.04406 8.21 87.04408 0.23 65 891 Gamma butyrolactone C4H6O2 C4H7O2 87.04406 11.95 87.04408 0.23 65 896 2?-Aminoacetophenone C8H9NO C8H10NO 136.07569 100 10.73 136.07579 0.735 65 896 2?-Aminoacetophenone [M+H-H2O]+ C8 H8 N 118.06513 43.61 10.73 118.06517 0.339 65 896 2?-Aminoacetophenone [M+H-CH3ON]+ C7 H7 91.05423 16.39 10.73 91.05434 1.208 65 817 Triethanolamine ou Trolamine (Biafine ou excipient cosmetique) C6H15NO3 C6H16NO3 150.11247 100 1.17 150.11235 -0.799 65 817 Triethanolamine ou Trolamine (Biafine ou excipient cosmetique)[M+H-H2O]+ C6 H14 O2 N 132.10191 24.75 1.17 132.10194 0.227 65 887 N?-Acetyl-L-asparagine C6H10N2O4 C6H11N2O4 175.07134 100 1.39 175.07149 0.857 65 887 N?-Acetyl-L-asparagine [M+H-NH3]+ C6 H8 O4 N 158.04478 56.32 1.39 158.04486 0.506 65 781 7,8-Dihydroxy-4-methylcoumarin C10H8O4 C10H9O4 193.04954 9.32 193.0495 -0.207 65 814 Captopril C9H15NO3S C9H16NO3S 218.08454 9.04 218.08456 0.092 65 895 2?-Deoxyuridine, C9H12N2O5 C9H13N2O5 229.0819 5.95 229.08171 -0.829 65 913 N1-Acetylspermine C12H28N4O C12H29N4O 245.23359 1 245.23354 -0.204 65 813 Dextromethorphan (antitussif) C18H25NO C18H26NO 272.20089 10.05 272.20128 1.433 65 929 Testosterone C19H28O2 C19H29O2 289.21621 12.86 289.216 -0.726 65 900 Atropine C17H23NO3 C17H24NO3 290.17507 8.46 290.17478 -0.999 65 892 Diclofenac C14H11Cl2NO2 C14H12Cl2NO2 296.02396 96.99 13.95 296.024 0.135 65 892 Diclofenac[M+H-H2O]+ C14 H10 O N Cl2 278.0134 10.54 13.95 278.01346 0.216 65 892 Diclofenac[M+H-CH2O2]+ C13 H10 N Cl2 250.01848 11.11 13.95 250.01854 0.24 65 892 Diclofenac[M+H-CH3O2Cl]+ C13 H9 N Cl 214.0418 100 13.95 214.04193 0.607 65 940 Fluoxetine C17H18F3NO C17H19F3NO 310.14133 10.9 310.1412 -0.419 65 917 Prednisone C21H26O5 C21H27O5 359.1853 10.71 359.18553 0.64 65 944 Ochratoxin A C20H18ClNO6 C20H19ClNO6 404.08954 100 13.36 404.08972 0.445 65 944 Ochratoxin A [M+H-CH2O2]+ C19 H17 O4 N Cl 358.08406 3.9 13.36 358.08438 0.894 65 944 Ochratoxin A [M+H-CH5O2N]+ C19 H14 O4 Cl 341.05751 3.44 13.36 341.0578 0.85 65 944 Ochratoxin A [M+H-C9H11O2N]+ C11 H8 O4 Cl 239.01056 17.76 13.36 239.01073 0.711 65 944 Ochratoxin A [M+H-C9H11O2N-H2O]+ C11 H6 O3 Cl 221 5.47 13.36 221.00021 0.95 65 944 Ochratoxin A [M+H-C9H11O2N-CH2O2]+ C10 H6 O2 Cl 193.00508 5.21 13.36 193.00525 0.881 65 901 Lincomycin C18H34N2O6S C18H35N2O6S 407.22104 7.61 407.22083 -0.516 66 1208 4-Hydroxypyridine C5H5NO C5H6NO 96.04385 1.32 96.04397 1.249 66 950 L-Pyroglutamic acid C5H7NO3 C5H8NO3 130.04987 1.93 130.04991 0.308 66 950 L-Pyroglutamic acid C5H7NO3 C5H8NO3 130.04987 3.01 130.04991 0.308 66 946 L-Alanyl-L-proline C8H14N2O3 C8H15N2O3 187.10772 1.64 187.10779 0.374 66 946 L-Alanyl-L-proline C8H14N2O3 C8H15N2O3 187.10772 1.78 187.10779 0.374 66 963 4-Methylumbelliferyl sulfate C10H8O6S C10H9O6S 257.01144 100 9.43 257.01147 0.117 66 963 4-Methylumbelliferyl sulfate [M+H-SO3]+ C10 H9 O3 177.05462 76.58 9.43 177.05458 -0.226 66 953 AICAR (= 5-?Aminoimidazole-?4-?carboxamide 1-?-D-ribofuranoside) C9H14N4O5 C9H15N4O5 259.1037 1.95 259.10394 0.926 66 953 AICAR (= 5-?Aminoimidazole-?4-?carboxamide 1-?-D-ribofuranoside) C9H14N4O5 C9H15N4O5 259.1037 2.21 259.10394 0.926 66 1160 Asp-Phe C13H16N2O5 C13H17N2O5 281.1132 100 7.48 281.11279 -1.458 66 1160 Asp-Phe [M+H-H2O]+ C13 H15 O4 N2 263.10263 4.86 7.48 263.10217 -1.748 66 1160 Asp-Phe[M+H-H2O-NH3]+ C13 H12 O4 N 246.07608 1.84 7.48 246.07585 -0.935 66 1160 Asp-Phe [M+H-CH2O2]+ C12 H15 O3 N2 235.10772 4.36 7.48 235.10727 -1.914 66 1158 Arachidonoyl amide C20H33NO C20H34NO 304.26349 17.04 304.26355 0.197 66 951 Aflatoxin B2 C17H14O6 C17H15O6 315.08632 10.96 315.086 -1.016 66 964 4-Methylumbelliferyl ?-D-glucuronide C16H16O9 C16H17O9 353.08671 8.4 353.08682 0.312 66 1157 Arachidoyl ethanolamide C22H45NO2 C22H46NO2 356.35231 20.42 356.35245 0.393 66 954 ?-Ergocryptine C32H41N5O5 C32H42N5O5 576.31805 100 10.36 576.31836 0.538 66 954 ?-Ergocryptine [M+2H]++ [C32 H43 O5 N5]++ 288.66266 19.81 10.36 288.66275 0.312 67 1223 Pyrrole-2-carboxaldehyde C5H5NO C5H6NO 96.04439 7.92 96.04449 1.041 67 1199 Caprylolyglycine C10H19NO3 C10H20NO3 202.14377 11.21 202.14369 -0.396 67 1177 N-?-acetyl-L-arginine C8H16O3N4 C8H17O3N4 217.12952 1.34 217.12952 0 67 1190 9,12-dioxo-dodecanoic acid C12H22O4 C12H21O4 229.14343 5.72 11.6 229.14334 -0.393 67 1190 9,12-dioxo-dodecanoic acid [M+H-H2O]+ C12 H19 O3 211.13287 100 11.6 211.13286 -0.047 67 1190 9,12-dioxo-dodecanoic acid [M+H-2(H2O)]+ C12 H17 O2 193.12231 15.51 11.6 193.12236 0.259 67 1190 9,12-dioxo-dodecanoic acid [M+H-3(H2O)]+ C12 H15 O 175.11174 5.17 11.6 175.11169 -0.286 67 1189 Hexadecanamide C16H33NO C16H34NO 256.26349 17.81 256.26349 0 67 1186 Galactose 1-phosphate C6H13O9P C6H14O9P 261.037 1.23 261.03723 0.881 67 1188 Oleamide C18H35NO C18H36NO 282.27914 18.03 282.27908 -0.213 67 943 Aflatoxin G2 C17H14O7 C17H15O7 331.08123 10.61 331.0809 -0.997 67 1191 13Z-erucamide C22H43NO C22H44NO 338.34174 20.47 338.34171 -0.089 67 1178 Ampicillin C16H19N3O4S C16H20N3O4S 350.11691 0.13 7.72 350.11716 0.714 67 1178 Ampicillin[M+NH4]+ C16 H23 O4 N4 S 367.14345 100 7.72 367.14362 0.463 67 1178 Ampicillin[M+H-NH3]+ C16 H17 O4 N2 S 333.09035 4.91 7.72 333.09052 0.51 67 1178 Ampicillin [M+H-C3H3NS]+ C13 H11 O4 N2 259.07133 2.08 7.72 259.07141 0.309 67 1178 Ampicillin [M+H-C6H6O2S]+ C10 H14 O2 N3 208.10805 14.24 7.72 208.10817 0.577 67 1178 Ampicillin [M+H-C6H6O2NS]+ C10 H11 O2 N2 191.0815 3.6 7.72 191.08157 0.366 67 1180 L-(-)-Sorbose C6 H12 O6 Na 203.05261 1.19 203.05276 0.739 68 1215 2-Hydroxypyridine C5H5NO C5H6NO 96.04439 100 4.87 96.04458 1.978 68 1215 2-Hydroxypyridine [M+H-H2O]+ C5H5NO 78.03383 7.97 4.87 78.03404 2.691 68 1221 5-hydroxymethylfurfural C6H6O3 C6H7O3 127.03897 100 6.83 127.03903 0.472 68 1221 5-hydroxymethylfurfural [M+H-H2O]+ C6 H5 O2 109.02841 28.75 6.83 109.02856 1.376 68 1213 Diglycolic acid C4H6O5 C4H7O5 135.02879 1.81 135.02888 0.667 68 1213 Diglycolic acid C4H6O5 C4H7O5 135.02879 2.35 135.02888 0.667 68 1214 2,2'-Thiodiacetic acid C4H6O4S C4H7O4S 151.00595 33.42 5.01 151.00597 0.132 68 1214 2,2'-Thiodiacetic acid [M+H-CH2O2]+ C3 H5 O2 S 105.00048 100 5.01 105.00066 1.714 68 1212 Indole-3-propionic acid C11H11NO2 C11H12NO2 190.08626 82.95 10.93 190.08612 -0.737 68 1212 Indole-3-propionic acid [M+H-H2O]+ C11 H10 O N 172.07569 11.62 10.93 172.07561 -0.465 68 1212 Indole-3-propionic acid [M+H-C2H4O2]+ C9 H8 N 130.06513 100 10.93 130.06514 0.077 68 1219 DL-beta-Hydroxylauric acid C12H24O3 C12H25O3 217.17982 6.81 14.21 217.17987 0.23 68 1219 DL-beta-Hydroxylauric acid [M+H-H2O]+ C12 H23 O2 199.16926 100 14.21 199.16931 0.251 68 489 D-Mannitol 1-phosphate C6H15O9P C6H16O9P 263.05265 1.3 263.05292 1.026 68 935 4-Androstene-3,17-dione C19H26O2 C19H27O2 287.20056 13.56 287.20013 -1.497 68 1216 Nitrendipine C18H20N2O6 C18H21N2O6 361.13887 6.47 13.89 361.13916 0.803 68 1216 Nitrendipine [M+H-CH4O]+ C17 H17 O5 N2 329.1132 64.53 13.89 329.11276 -1.337 68 1216 Nitrendipine [M+H-C2H6O]+ C16 H15 O5 N2 315.09755 100 13.89 315.09732 -0.73 68 1216 Nitrendipine [M+H-C3H8O]+ C15 H13 O5 N2 301.0819 34.24 13.89 301.08194 0.133 69 1225 3-Hydroxypyridine C5H5NO C5H6NO 96.04385 1.34 96.04404 1.978 69 470 D-Ala-D-Ala C6H12N2O3 C6H13N2O3 161.09207 1.26 161.09194 -0.807 69 303 2-Phenoxypropionic acid C9H10O3 C9H11O3 167.07028 14.27 167.07025 -0.18 69 1187 Dulcitol C6H16O6 C6H15O6 183.08632 52.02 1.21 183.08638 0.328 69 1187 Dulcitol [M+Na]+ C6 H14 O6 Na 205.06826 100 1.21 205.06841 0.731 69 1187 Dulcitol [M+H-H2O]+ C5 H7 N7 165.07574 36.55 1.21 165.0757 -0.242 69 890 N acetyl L glutamine C7H12N2O4 C7H13N2O4 189.08699 100 1.63 189.08706 0.37 69 890 N acetyl L glutamine [M+H-NH3]+ C7 H10 O4 N 172.06043 19.33 1.63 172.06047 0.232 69 1210 Testosterone acetate C21H30O3 C21H31O3 331.22623 15.77 331.22684 1.842